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

C12H20N4OS — CID 51318016

IUPAC1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCCCC2)n[nH]1
InChIInChI=1S/C12H20N4OS/c1-2-10-13-12(15-14-10)18-9-11(17)16-7-5-3-4-6-8-16/h2-9H2,1H3,(H,13,14,15)
InChIKeyCLVFWSYOOCEWCV-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.86
Rot. Bonds4

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

1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 51318016) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID51318016
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCCCC2)n[nH]1
InChIInChI=1S/C12H20N4OS/c1-2-10-13-12(15-14-10)18-9-11(17)16-7-5-3-4-6-8-16/h2-9H2,1H3,(H,13,14,15)
InChIKeyCLVFWSYOOCEWCV-UHFFFAOYSA-N
XLogP1.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95729072
1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95729071
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 70778024
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 799700
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318144
1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 124758192
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone
CID 124753532
1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18134239
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70706806
1-(azocan-1-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40769995

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 51318016) is 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2CCCCCC2)n[nH]1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is CLVFWSYOOCEWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-2-10-13-12(15-14-10)18-9-11(17)16-7-5-3-4-6-8-16/h2-9H2,1H3,(H,13,14,15).
What are the key properties of 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 268.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 51318016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).