7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C17H24N4S — CID 30897320

IUPAC7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCSc1ccc(CN2CCc3nnc(C(C)C)n3CC2)cc1
InChIInChI=1S/C17H24N4S/c1-13(2)17-19-18-16-8-9-20(10-11-21(16)17)12-14-4-6-15(22-3)7-5-14/h4-7,13H,8-12H2,1-3H3
InChIKeyRVZRFVBASCBMJH-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.18
Rot. Bonds4

About 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 30897320) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID30897320
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCSc1ccc(CN2CCc3nnc(C(C)C)n3CC2)cc1
InChIInChI=1S/C17H24N4S/c1-13(2)17-19-18-16-8-9-20(10-11-21(16)17)12-14-4-6-15(22-3)7-5-14/h4-7,13H,8-12H2,1-3H3
InChIKeyRVZRFVBASCBMJH-UHFFFAOYSA-N
XLogP3.18
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][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 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 30897320) is 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CSc1ccc(CN2CCc3nnc(C(C)C)n3CC2)cc1.
What is the InChIKey of 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is RVZRFVBASCBMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-13(2)17-19-18-16-8-9-20(10-11-21(16)17)12-14-4-6-15(22-3)7-5-14/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 316.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylsulfanylphenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 30897320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).