2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C19H25ClN4OS — CID 11893656

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C19H25ClN4OS/c1-12-5-4-6-16(13(12)2)21-17(25)11-26-19-23-22-18(24(19)3)14-7-9-15(20)10-8-14/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,21,25)/t12-,13+,16+/m0/s1
InChIKeyYLZJGRAEIOZXIE-WOSRLPQWSA-N
MW392.96 g/mol
LogP4.17
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11893656) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11893656
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C19H25ClN4OS/c1-12-5-4-6-16(13(12)2)21-17(25)11-26-19-23-22-18(24(19)3)14-7-9-15(20)10-8-14/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,21,25)/t12-,13+,16+/m0/s1
InChIKeyYLZJGRAEIOZXIE-WOSRLPQWSA-N
XLogP4.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 112780221
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907937
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11903440
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920358
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7169594
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4611668
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625659
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 126350194
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11917860
3-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 51302944
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11908078

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (CID 11893656) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is YLZJGRAEIOZXIE-WOSRLPQWSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c1-12-5-4-6-16(13(12)2)21-17(25)11-26-19-23-22-18(24(19)3)14-7-9-15(20)10-8-14/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,21,25)/t12-,13+,16+/m0/s1.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 392.96 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11893656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).