1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one

C11H18N4OS — CID 2512402

IUPAC1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one
SMILESCCn1c(CN2CCCCCC2=O)n[nH]c1=S
InChIInChI=1S/C11H18N4OS/c1-2-15-9(12-13-11(15)17)8-14-7-5-3-4-6-10(14)16/h2-8H2,1H3,(H,13,17)
InChIKeyYQEYBUZYQZMNPH-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.86
Rot. Bonds3

About 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one

1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one (PubChem CID 2512402) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one
PubChem CID2512402
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one
SMILESCCn1c(CN2CCCCCC2=O)n[nH]c1=S
InChIInChI=1S/C11H18N4OS/c1-2-15-9(12-13-11(15)17)8-14-7-5-3-4-6-10(14)16/h2-8H2,1H3,(H,13,17)
InChIKeyYQEYBUZYQZMNPH-UHFFFAOYSA-N
XLogP1.86
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 24580042
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263753
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7727152
7-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7727021
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one
CID 62023902
2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7727166
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
CID 114875260

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one?
The IUPAC name of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one (CID 2512402) is 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one?
The canonical SMILES for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one is CCn1c(CN2CCCCCC2=O)n[nH]c1=S.
What is the InChIKey of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one?
The InChIKey is YQEYBUZYQZMNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-2-15-9(12-13-11(15)17)8-14-7-5-3-4-6-10(14)16/h2-8H2,1H3,(H,13,17).
What are the key properties of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one?
1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one has a molecular weight of 254.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]azepan-2-one is sourced from PubChem (CID 2512402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).