5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

C17H16N4O3S — CID 46902385

IUPAC5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1
InChIInChI=1S/C17H16N4O3S/c1-24-15-6-8-16(9-7-15)25(22,23)20-11-13-4-2-3-5-17(13)21-14(12-20)10-18-19-21/h2-10H,11-12H2,1H3
InChIKeyOWCAFVMVKVDLJB-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.98
Rot. Bonds3

About 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 46902385) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID46902385
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1
InChIInChI=1S/C17H16N4O3S/c1-24-15-6-8-16(9-7-15)25(22,23)20-11-13-4-2-3-5-17(13)21-14(12-20)10-18-19-21/h2-10H,11-12H2,1H3
InChIKeyOWCAFVMVKVDLJB-UHFFFAOYSA-N
XLogP1.98
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 46902385) is 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is COc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is OWCAFVMVKVDLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-24-15-6-8-16(9-7-15)25(22,23)20-11-13-4-2-3-5-17(13)21-14(12-20)10-18-19-21/h2-10H,11-12H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 356.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)sulfonyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 46902385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).