2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

C24H21ClN4OS — CID 3605129

IUPAC2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN4OS/c1-2-29-23(18-11-8-12-19(25)15-18)27-28-24(29)31-16-22(30)26-21-14-7-6-13-20(21)17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,26,30)
InChIKeyADKFYXPWMMILIM-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.02
Rot. Bonds7

About 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide (PubChem CID 3605129) has the molecular formula C24H21ClN4OS and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
PubChem CID3605129
Molecular FormulaC24H21ClN4OS
Molecular Weight448.98 g/mol
Exact Mass448.11
IUPAC Name2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN4OS/c1-2-29-23(18-11-8-12-19(25)15-18)27-28-24(29)31-16-22(30)26-21-14-7-6-13-20(21)17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,26,30)
InChIKeyADKFYXPWMMILIM-UHFFFAOYSA-N
XLogP6.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19728511
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 41232014
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3773816
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1015118
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24568848
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 41231546
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 78793344
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 30136711
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239936
N-(2-chlorophenyl)-2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303921
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19728521

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide (CID 3605129) is 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The InChIKey is ADKFYXPWMMILIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS/c1-2-29-23(18-11-8-12-19(25)15-18)27-28-24(29)31-16-22(30)26-21-14-7-6-13-20(21)17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,26,30).
What are the key properties of 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide has a molecular weight of 448.98 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 3605129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).