1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C12H20N4OS — CID 4027157

IUPAC1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCn1cnnc1SCCC(=O)N1CCCCCC1
InChIInChI=1S/C12H20N4OS/c1-15-10-13-14-12(15)18-9-6-11(17)16-7-4-2-3-5-8-16/h10H,2-9H2,1H3
InChIKeyXPSSRTXLTYLXCT-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.70
Rot. Bonds4

About 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 4027157) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID4027157
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCn1cnnc1SCCC(=O)N1CCCCCC1
InChIInChI=1S/C12H20N4OS/c1-15-10-13-14-12(15)18-9-6-11(17)16-7-4-2-3-5-8-16/h10H,2-9H2,1H3
InChIKeyXPSSRTXLTYLXCT-UHFFFAOYSA-N
XLogP1.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2352744
1-(4-Methylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2350523
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 2343993
1-(2,6-Dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5227584
2-[(2-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 86790560
1-(azepan-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973014
1-(azepan-1-yl)-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 2389479
2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)-1-(piperidin-1-yl)ethanone
CID 2962917
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 856584
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 856585
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 856586
N,N-dicyclohexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 861926

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 4027157) is 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cn1cnnc1SCCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is XPSSRTXLTYLXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-15-10-13-14-12(15)18-9-6-11(17)16-7-4-2-3-5-8-16/h10H,2-9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 268.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 4027157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).