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

C21H21N3OS — CID 2086096

IUPAC(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCc1ccc(-n2c(S[C@H]3CCCCC3=O)nnc2-c2ccccc2)cc1
InChIInChI=1S/C21H21N3OS/c1-15-11-13-17(14-12-15)24-20(16-7-3-2-4-8-16)22-23-21(24)26-19-10-6-5-9-18(19)25/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
InChIKeyOFLXRUOGYVILFN-IBGZPJMESA-N
MW363.49 g/mol
LogP4.85
Rot. Bonds4

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

(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 2086096) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID2086096
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCc1ccc(-n2c(S[C@H]3CCCCC3=O)nnc2-c2ccccc2)cc1
InChIInChI=1S/C21H21N3OS/c1-15-11-13-17(14-12-15)24-20(16-7-3-2-4-8-16)22-23-21(24)26-19-10-6-5-9-18(19)25/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
InChIKeyOFLXRUOGYVILFN-IBGZPJMESA-N
XLogP4.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(2R)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2096755
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4039254
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7225108
(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7249905
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4280560
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814624
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 25412020
(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 25412024
N,N-diethyl-3-[5-[(1R)-2-oxocyclopentyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2679393
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2379839
(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 9114351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 2086096) is (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is Cc1ccc(-n2c(S[C@H]3CCCCC3=O)nnc2-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is OFLXRUOGYVILFN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3OS/c1-15-11-13-17(14-12-15)24-20(16-7-3-2-4-8-16)22-23-21(24)26-19-10-6-5-9-18(19)25/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 363.49 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 2086096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).