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

C21H22N4OS — CID 7249905

IUPAC(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCc1ccc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C21H22N4OS/c1-14-7-8-17(13-15(14)2)25-20(16-9-11-22-12-10-16)23-24-21(25)27-19-6-4-3-5-18(19)26/h7-13,19H,3-6H2,1-2H3/t19-/m1/s1
InChIKeyHNDAABHKASQCNL-LJQANCHMSA-N
MW378.50 g/mol
LogP4.55
Rot. Bonds4

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

(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 7249905) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID7249905
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESCc1ccc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C21H22N4OS/c1-14-7-8-17(13-15(14)2)25-20(16-9-11-22-12-10-16)23-24-21(25)27-19-6-4-3-5-18(19)26/h7-13,19H,3-6H2,1-2H3/t19-/m1/s1
InChIKeyHNDAABHKASQCNL-LJQANCHMSA-N
XLogP4.55
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 2427854
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
(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-[[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
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41119724
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814624
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2379839
1-[2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55524234

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 7249905) is (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is Cc1ccc(-n2c(S[C@@H]3CCCCC3=O)nnc2-c2ccncc2)cc1C.
What is the InChIKey of (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is HNDAABHKASQCNL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-7-8-17(13-15(14)2)25-20(16-9-11-22-12-10-16)23-24-21(25)27-19-6-4-3-5-18(19)26/h7-13,19H,3-6H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 378.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 7249905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).