6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C17H22N6S — CID 134073694

IUPAC6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1nc(C)n(CC2CN(Cc3ccsc3)Cc3nccn3C2)n1
InChIInChI=1S/C17H22N6S/c1-13-19-14(2)23(20-13)10-16-8-21(7-15-3-6-24-12-15)11-17-18-4-5-22(17)9-16/h3-6,12,16H,7-11H2,1-2H3
InChIKeyHPZOPDSKUOQXKS-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.49
Rot. Bonds4

About 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 134073694) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID134073694
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1nc(C)n(CC2CN(Cc3ccsc3)Cc3nccn3C2)n1
InChIInChI=1S/C17H22N6S/c1-13-19-14(2)23(20-13)10-16-8-21(7-15-3-6-24-12-15)11-17-18-4-5-22(17)9-16/h3-6,12,16H,7-11H2,1-2H3
InChIKeyHPZOPDSKUOQXKS-UHFFFAOYSA-N
XLogP2.49
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine 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 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 134073694) is 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is Cc1nc(C)n(CC2CN(Cc3ccsc3)Cc3nccn3C2)n1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is HPZOPDSKUOQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-13-19-14(2)23(20-13)10-16-8-21(7-15-3-6-24-12-15)11-17-18-4-5-22(17)9-16/h3-6,12,16H,7-11H2,1-2H3.
What are the key properties of 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 342.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 134073694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).