N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H19ClN6OS — CID 2085763

IUPACN-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nnc2-c2cccnc2)c(C)c1
InChIInChI=1S/C24H19ClN6OS/c1-15-5-8-21(16(2)10-15)31-23(18-4-3-9-27-13-18)29-30-24(31)33-14-22(32)28-20-11-19(25)7-6-17(20)12-26/h3-11,13H,14H2,1-2H3,(H,28,32)
InChIKeyWGKDMOJVHBFDCG-UHFFFAOYSA-N
MW474.98 g/mol
LogP5.20
Rot. Bonds6

About N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2085763) has the molecular formula C24H19ClN6OS and a molecular weight of 474.98 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2085763
Molecular FormulaC24H19ClN6OS
Molecular Weight474.98 g/mol
Exact Mass474.10
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nnc2-c2cccnc2)c(C)c1
InChIInChI=1S/C24H19ClN6OS/c1-15-5-8-21(16(2)10-15)31-23(18-4-3-9-27-13-18)29-30-24(31)33-14-22(32)28-20-11-19(25)7-6-17(20)12-26/h3-11,13H,14H2,1-2H3,(H,28,32)
InChIKeyWGKDMOJVHBFDCG-UHFFFAOYSA-N
XLogP5.20
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1075067
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 35648645
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
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2549604
N-(5-chloro-2-methylphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526569
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2510402
N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1455951
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31512696
2-[[4-(2,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 43812871
(2S)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2549657
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112785120
N-(3-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534098

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2085763) is N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nnc2-c2cccnc2)c(C)c1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WGKDMOJVHBFDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6OS/c1-15-5-8-21(16(2)10-15)31-23(18-4-3-9-27-13-18)29-30-24(31)33-14-22(32)28-20-11-19(25)7-6-17(20)12-26/h3-11,13H,14H2,1-2H3,(H,28,32).
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.98 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2085763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).