N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26ClN5OS — CID 2084898

IUPACN-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c(Cl)c1
InChIInChI=1S/C23H26ClN5OS/c1-15-9-10-19(18(24)12-15)26-21(30)14-31-23-28-27-22(17-7-5-11-25-13-17)29(23)20-8-4-3-6-16(20)2/h5,7,9-13,16,20H,3-4,6,8,14H2,1-2H3,(H,26,30)/t16-,20+/m1/s1
InChIKeyUMMDEYFFANXFJQ-UZLBHIALSA-N
MW456.02 g/mol
LogP5.78
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2084898) has the molecular formula C23H26ClN5OS and a molecular weight of 456.02 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2084898
Molecular FormulaC23H26ClN5OS
Molecular Weight456.02 g/mol
Exact Mass455.15
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c(Cl)c1
InChIInChI=1S/C23H26ClN5OS/c1-15-9-10-19(18(24)12-15)26-21(30)14-31-23-28-27-22(17-7-5-11-25-13-17)29(23)20-8-4-3-6-16(20)2/h5,7,9-13,16,20H,3-4,6,8,14H2,1-2H3,(H,26,30)/t16-,20+/m1/s1
InChIKeyUMMDEYFFANXFJQ-UZLBHIALSA-N
XLogP5.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.02
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8915975
N-(5-chloro-2-cyanophenyl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41183710
N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26916449
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16592124
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4683830
N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40940359
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 2471679
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856798
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8917114
N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916897

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2084898) is N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2[C@H]2CCCC[C@H]2C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UMMDEYFFANXFJQ-UZLBHIALSA-N. The full InChI is InChI=1S/C23H26ClN5OS/c1-15-9-10-19(18(24)12-15)26-21(30)14-31-23-28-27-22(17-7-5-11-25-13-17)29(23)20-8-4-3-6-16(20)2/h5,7,9-13,16,20H,3-4,6,8,14H2,1-2H3,(H,26,30)/t16-,20+/m1/s1.
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.02 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2084898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).