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

C14H17N3OS2 — CID 9119991

IUPAC(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCCn1c(S[C@@H]2CCCCC2=O)nnc1-c1cccs1
InChIInChI=1S/C14H17N3OS2/c1-2-17-13(12-8-5-9-19-12)15-16-14(17)20-11-7-4-3-6-10(11)18/h5,8-9,11H,2-4,6-7H2,1H3/t11-/m1/s1
InChIKeyDJEFFDHWKXCSST-LLVKDONJSA-N
MW307.44 g/mol
LogP3.63
Rot. Bonds4

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

(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 9119991) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID9119991
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCCn1c(S[C@@H]2CCCCC2=O)nnc1-c1cccs1
InChIInChI=1S/C14H17N3OS2/c1-2-17-13(12-8-5-9-19-12)15-16-14(17)20-11-7-4-3-6-10(11)18/h5,8-9,11H,2-4,6-7H2,1H3/t11-/m1/s1
InChIKeyDJEFFDHWKXCSST-LLVKDONJSA-N
XLogP3.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 4786202
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 4883261
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2586533
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8575407
(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 2427854
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 1155250
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1155251
2-[(1R)-2-oxocyclohexyl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 7484280
1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 60536255
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7813896

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 9119991) is (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is CCn1c(S[C@@H]2CCCCC2=O)nnc1-c1cccs1.
What is the InChIKey of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is DJEFFDHWKXCSST-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-2-17-13(12-8-5-9-19-12)15-16-14(17)20-11-7-4-3-6-10(11)18/h5,8-9,11H,2-4,6-7H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 307.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 9119991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).