3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one

C8H12N4OS — CID 43050818

IUPAC3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one
SMILESO=C1NCCCCC1Sc1ncn[nH]1
InChIInChI=1S/C8H12N4OS/c13-7-6(3-1-2-4-9-7)14-8-10-5-11-12-8/h5-6H,1-4H2,(H,9,13)(H,10,11,12)
InChIKeySVMDYDBKDNLVNO-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.57
Rot. Bonds2

About 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one

3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one (PubChem CID 43050818) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one
PubChem CID43050818
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one
SMILESO=C1NCCCCC1Sc1ncn[nH]1
InChIInChI=1S/C8H12N4OS/c13-7-6(3-1-2-4-9-7)14-8-10-5-11-12-8/h5-6H,1-4H2,(H,9,13)(H,10,11,12)
InChIKeySVMDYDBKDNLVNO-UHFFFAOYSA-N
XLogP0.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(NZ)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclooctylidene]hydroxylamine
CID 18530213
(3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 42104099
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
CID 17461847
3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one
CID 43300094
4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile
CID 95932252
3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51319975
3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
CID 42887118
(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one
CID 136675126
2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid
CID 63099433
ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate
CID 3360903
3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
CID 42930234
3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
CID 42887155

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one (CID 43050818) is 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one is O=C1NCCCCC1Sc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one?
The InChIKey is SVMDYDBKDNLVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c13-7-6(3-1-2-4-9-7)14-8-10-5-11-12-8/h5-6H,1-4H2,(H,9,13)(H,10,11,12).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one?
3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one has a molecular weight of 212.28 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one is sourced from PubChem (CID 43050818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).