1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H24N4OS — CID 2637094

IUPAC1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCCCCC1
InChIInChI=1S/C19H24N4OS/c24-17(22-12-6-1-2-7-13-22)14-25-19-21-20-18(15-10-11-15)23(19)16-8-4-3-5-9-16/h3-5,8-9,15H,1-2,6-7,10-14H2
InChIKeyPTTLBSQFTUJZMT-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.64
Rot. Bonds5

About 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2637094) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2637094
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCCCCC1
InChIInChI=1S/C19H24N4OS/c24-17(22-12-6-1-2-7-13-22)14-25-19-21-20-18(15-10-11-15)23(19)16-8-4-3-5-9-16/h3-5,8-9,15H,1-2,6-7,10-14H2
InChIKeyPTTLBSQFTUJZMT-UHFFFAOYSA-N
XLogP3.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2542713
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60607638
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9141667
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31166980
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1021606
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
(3R)-1-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxamide
CID 9118937
N-carbamoyl-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300788
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2637094) is 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PTTLBSQFTUJZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c24-17(22-12-6-1-2-7-13-22)14-25-19-21-20-18(15-10-11-15)23(19)16-8-4-3-5-9-16/h3-5,8-9,15H,1-2,6-7,10-14H2.
What are the key properties of 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 356.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2637094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).