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

C12H20N4OS — CID 86790582

IUPAC1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1ncnn1C)C(=O)N1CCCCCC1
InChIInChI=1S/C12H20N4OS/c1-10(18-12-13-9-14-15(12)2)11(17)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3
InChIKeyWQXDVYCLOVAAIV-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.70
Rot. Bonds3

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

1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 86790582) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID86790582
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1ncnn1C)C(=O)N1CCCCCC1
InChIInChI=1S/C12H20N4OS/c1-10(18-12-13-9-14-15(12)2)11(17)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3
InChIKeyWQXDVYCLOVAAIV-UHFFFAOYSA-N
XLogP1.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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

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

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Related Compounds

(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785039
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one
CID 46617564
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-one
CID 104603543
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 78669940
(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 41434180
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
1-(azepan-1-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 51235178
3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889948

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 86790582) is 1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1ncnn1C)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is WQXDVYCLOVAAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-10(18-12-13-9-14-15(12)2)11(17)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 268.39 g/mol, XLogP of 1.70, 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-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 86790582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).