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

C16H19N5OS — CID 43044469

IUPAC3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C16H19N5OS/c22-15-13(3-1-2-8-18-15)23-16-20-19-14(21(16)12-4-5-12)11-6-9-17-10-7-11/h6-7,9-10,12-13H,1-5,8H2,(H,18,22)
InChIKeySNXIAGZEHZQNOW-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.44
Rot. Bonds4

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

3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 43044469) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID43044469
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C16H19N5OS/c22-15-13(3-1-2-8-18-15)23-16-20-19-14(21(16)12-4-5-12)11-6-9-17-10-7-11/h6-7,9-10,12-13H,1-5,8H2,(H,18,22)
InChIKeySNXIAGZEHZQNOW-UHFFFAOYSA-N
XLogP2.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42653107
4-(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 862853
(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 2427854
(3R)-3-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39343052
(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41466653
3-cyclopentyl-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 42930272
(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 40791691
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24590219
3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51324994
(3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 135902845
(3S)-3-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134678
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 18133553

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 43044469) is 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1nnc(-c2ccncc2)n1C1CC1.
What is the InChIKey of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is SNXIAGZEHZQNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c22-15-13(3-1-2-8-18-15)23-16-20-19-14(21(16)12-4-5-12)11-6-9-17-10-7-11/h6-7,9-10,12-13H,1-5,8H2,(H,18,22).
What are the key properties of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 329.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 43044469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).