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

C23H20ClN5OS — CID 1151774

IUPAC2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C23H20ClN5OS/c1-16-19(24)10-5-11-20(16)26-21(30)15-31-23-28-27-22(18-9-6-12-25-13-18)29(23)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,30)
InChIKeyRDUACTDBSZRESC-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.08
Rot. Bonds7

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

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 1151774) has the molecular formula C23H20ClN5OS and a molecular weight of 449.97 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID1151774
Molecular FormulaC23H20ClN5OS
Molecular Weight449.97 g/mol
Exact Mass449.11
IUPAC Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C23H20ClN5OS/c1-16-19(24)10-5-11-20(16)26-21(30)15-31-23-28-27-22(18-9-6-12-25-13-18)29(23)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,30)
InChIKeyRDUACTDBSZRESC-UHFFFAOYSA-N
XLogP5.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1151764
2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1147300
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 1151772
2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1156635
N-(3-chloro-2-methylphenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113005
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 55323661
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 112785542
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 2194923
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7442288
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17262883
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 32794168

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (CID 1151774) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is RDUACTDBSZRESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c1-16-19(24)10-5-11-20(16)26-21(30)15-31-23-28-27-22(18-9-6-12-25-13-18)29(23)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,26,30).
What are the key properties of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 449.97 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 1151774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).