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

C11H18N4OS — CID 2389479

IUPAC1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C11H18N4OS/c1-14-9-12-13-11(14)17-8-10(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3
InChIKeyPETLUZJWUVYPKU-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.31
Rot. Bonds3

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

1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2389479) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2389479
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C11H18N4OS/c1-14-9-12-13-11(14)17-8-10(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3
InChIKeyPETLUZJWUVYPKU-UHFFFAOYSA-N
XLogP1.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2389479) is 1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PETLUZJWUVYPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-14-9-12-13-11(14)17-8-10(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 254.36 g/mol, XLogP of 1.31, 3 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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2389479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).