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

C22H22ClN3OS — CID 2379839

IUPAC(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCc1ccc(C)c(-n2c(S[C@H]3CCCCC3=O)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C22H22ClN3OS/c1-14-11-12-15(2)18(13-14)26-21(16-7-3-4-8-17(16)23)24-25-22(26)28-20-10-6-5-9-19(20)27/h3-4,7-8,11-13,20H,5-6,9-10H2,1-2H3/t20-/m0/s1
InChIKeyZXFFZLRUXNPUIW-FQEVSTJZSA-N
MW411.96 g/mol
LogP5.81
Rot. Bonds4

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

(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 2379839) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID2379839
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCc1ccc(C)c(-n2c(S[C@H]3CCCCC3=O)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C22H22ClN3OS/c1-14-11-12-15(2)18(13-14)26-21(16-7-3-4-8-17(16)23)24-25-22(26)28-20-10-6-5-9-19(20)27/h3-4,7-8,11-13,20H,5-6,9-10H2,1-2H3/t20-/m0/s1
InChIKeyZXFFZLRUXNPUIW-FQEVSTJZSA-N
XLogP5.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
(2S)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylcyclohexan-1-one
CID 33299528
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970635
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2462182
(2R)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 2678332
(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7249905
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508895
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40799770
3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole
CID 24561994
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7225108
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4280560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 2379839) is (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is Cc1ccc(C)c(-n2c(S[C@H]3CCCCC3=O)nnc2-c2ccccc2Cl)c1.
What is the InChIKey of (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is ZXFFZLRUXNPUIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-14-11-12-15(2)18(13-14)26-21(16-7-3-4-8-17(16)23)24-25-22(26)28-20-10-6-5-9-19(20)27/h3-4,7-8,11-13,20H,5-6,9-10H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 411.96 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 2379839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).