ITRACONAZOLE, TRANS-

Details

Stereochemistry	MIXED
Molecular Formula	C35H38Cl2N8O4
Molecular Weight	705.633
Optical Activity	( + / - )
Defined Stereocenters	2 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCC(C)N1N=CN(C1=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(OC[C@@H]5CO[C@@](CN6C=NC=N6)(O5)C7=CC=C(Cl)C=C7Cl)C=C4

InChI

InChIKey=VHVPQPYKVGDNFY-KKHGCVKGSA-N

InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C35H38Cl2N8O4
Molecular Weight	705.633
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 21:04:36 GMT 2025` Edited by `admin` on `Mon Mar 31 21:04:36 GMT 2025`
Record UNII	DQ63FB41CJ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ITRACONAZOLE IMPURITY, EPIMER- [USP IMPURITY]

Preferred Name

English

ITRACONAZOLE, TRANS-

Common Name

English

4-(4-(4-(4-(((2RS,4RS)-2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)PHENYL)-2-SEC-BUTYL-2H-1,2,4-TRIAZOL-3(4H)-ONE

Systematic Name

English

TRANS-ITRACONAZOLE

Common Name

English

ITRACONAZOLE IMPURITY E [EP IMPURITY]

Common Name

English

3H-1,2,4-TRIAZOL-3-ONE, 4-(4-(4-(4-(((2R,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-2,4-DIHYDRO-2-(1-METHYLPROPYL)-, REL-

Systematic Name

English

ITRACONAZOLE, TRANS- (±)-

Common Name

English

Code System Code Type Description

CAS

252964-65-1

Created by admin on Mon Mar 31 21:04:36 GMT 2025 , Edited by admin on Mon Mar 31 21:04:36 GMT 2025

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PUBCHEM

14179011

Created by admin on Mon Mar 31 21:04:36 GMT 2025 , Edited by admin on Mon Mar 31 21:04:36 GMT 2025

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FDA UNII

DQ63FB41CJ

Created by admin on Mon Mar 31 21:04:36 GMT 2025 , Edited by admin on Mon Mar 31 21:04:36 GMT 2025

PRIMARY

EPA CompTox

DTXSID40861071

Created by admin on Mon Mar 31 21:04:36 GMT 2025 , Edited by admin on Mon Mar 31 21:04:36 GMT 2025

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