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

C24H19Cl2FN4OS — CID 16508908

IUPACN-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C24H19Cl2FN4OS/c1-14-7-8-15(2)21(11-14)31-23(17-5-3-4-6-18(17)25)29-30-24(31)33-13-22(32)28-20-10-9-16(27)12-19(20)26/h3-12H,13H2,1-2H3,(H,28,32)
InChIKeyGYVOQVRXBJORQD-UHFFFAOYSA-N
MW501.41 g/mol
LogP6.73
Rot. Bonds6

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

N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16508908) has the molecular formula C24H19Cl2FN4OS and a molecular weight of 501.41 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16508908
Molecular FormulaC24H19Cl2FN4OS
Molecular Weight501.41 g/mol
Exact Mass500.06
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C24H19Cl2FN4OS/c1-14-7-8-15(2)21(11-14)31-23(17-5-3-4-6-18(17)25)29-30-24(31)33-13-22(32)28-20-10-9-16(27)12-19(20)26/h3-12H,13H2,1-2H3,(H,28,32)
InChIKeyGYVOQVRXBJORQD-UHFFFAOYSA-N
XLogP6.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16508928
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508895
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3524573
2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 4216020
N-(3-chloro-2-methylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3911167
N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532790
N-(5-chloro-2-methylphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5095562
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2462182
N-(2-chloro-4-fluorophenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 2708633
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508915
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26410656
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16504144

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16508908) is N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nnc2-c2ccccc2Cl)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GYVOQVRXBJORQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN4OS/c1-14-7-8-15(2)21(11-14)31-23(17-5-3-4-6-18(17)25)29-30-24(31)33-13-22(32)28-20-10-9-16(27)12-19(20)26/h3-12H,13H2,1-2H3,(H,28,32).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 501.41 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16508908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).