2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C20H27N5OS — CID 78785588

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)CC1
InChIInChI=1S/C20H27N5OS/c1-23-10-5-11-24(13-12-23)18(26)15-27-20-22-21-19(17-8-9-17)25(20)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3
InChIKeyFJTCEGSEBCSDPK-UHFFFAOYSA-N
MW385.54 g/mol
LogP2.46
Rot. Bonds6

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 78785588) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID78785588
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)CC1
InChIInChI=1S/C20H27N5OS/c1-23-10-5-11-24(13-12-23)18(26)15-27-20-22-21-19(17-8-9-17)25(20)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3
InChIKeyFJTCEGSEBCSDPK-UHFFFAOYSA-N
XLogP2.46
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769631
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 36542011
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 112759330
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N,N-dimethylacetamide
CID 17477978
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86958088
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 78785588) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is FJTCEGSEBCSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-23-10-5-11-24(13-12-23)18(26)15-27-20-22-21-19(17-8-9-17)25(20)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 385.54 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 78785588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).