U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry EPIMERIC
Molecular Formula C23H20Cl2N4O7
Molecular Weight 535.334
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-HYDROXYTRIAZOLAM GLUCURONIDE

SMILES

CC1=NN=C2C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)N=C(C4=CC=CC=C4Cl)C5=CC(Cl)=CC=C5N12

InChI

InChIKey=MOOCXBVDYDHHAJ-QPKYWKAOSA-N
InChI=1S/C23H20Cl2N4O7/c1-9-27-28-20-21(36-23-18(32)16(30)17(31)19(35-23)22(33)34)26-15(11-4-2-3-5-13(11)25)12-8-10(24)6-7-14(12)29(9)20/h2-8,16-19,21,23,30-32H,1H3,(H,33,34)/t16-,17-,18+,19-,21?,23-/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H20Cl2N4O7
Molecular Weight 535.334
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 5 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
V4KRX28CXQ
Record Status Validated (UNII)
Record Version