(2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

C12H13N3OS2 — CID 9361501

IUPAC(2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H13N3OS2/c16-8-4-1-2-5-9(8)18-12-13-11(14-15-12)10-6-3-7-17-10/h3,6-7,9H,1-2,4-5H2,(H,13,14,15)/t9-/m0/s1
InChIKeyYNZYKEGRLCSDRC-VIFPVBQESA-N
MW279.39 g/mol
LogP3.14
Rot. Bonds3

About (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

(2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 9361501) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID9361501
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name(2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H13N3OS2/c16-8-4-1-2-5-9(8)18-12-13-11(14-15-12)10-6-3-7-17-10/h3,6-7,9H,1-2,4-5H2,(H,13,14,15)/t9-/m0/s1
InChIKeyYNZYKEGRLCSDRC-VIFPVBQESA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cycloheptan-1-one
CID 43055115
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 17483095
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 42952449
2-thiophen-2-ylsulfanylcyclopentan-1-one
CID 43801922
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 9119991
2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2942865
2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one
CID 171980879
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 39022868
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7857257
1-(2,6-dimethylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5221955
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27954916
(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857194

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 9361501) is (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is O=C1CCCC[C@@H]1Sc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is YNZYKEGRLCSDRC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13N3OS2/c16-8-4-1-2-5-9(8)18-12-13-11(14-15-12)10-6-3-7-17-10/h3,6-7,9H,1-2,4-5H2,(H,13,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
(2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 279.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 9361501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).