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

C15H23N3OS — CID 39022868

IUPAC(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1Sc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C15H23N3OS/c19-12-7-3-4-8-13(12)20-15-16-14(17-18-15)10-9-11-5-1-2-6-11/h11,13H,1-10H2,(H,16,17,18)/t13-/m1/s1
InChIKeyORIDALJWWPQSOO-CYBMUJFWSA-N
MW293.44 g/mol
LogP3.53
Rot. Bonds5

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

(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 39022868) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID39022868
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1Sc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C15H23N3OS/c19-12-7-3-4-8-13(12)20-15-16-14(17-18-15)10-9-11-5-1-2-6-11/h11,13H,1-10H2,(H,16,17,18)/t13-/m1/s1
InChIKeyORIDALJWWPQSOO-CYBMUJFWSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 39022868) is (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is O=C1CCCC[C@H]1Sc1n[nH]c(CCC2CCCC2)n1.
What is the InChIKey of (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is ORIDALJWWPQSOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3OS/c19-12-7-3-4-8-13(12)20-15-16-14(17-18-15)10-9-11-5-1-2-6-11/h11,13H,1-10H2,(H,16,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 293.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 39022868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).