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

C23H20ClN5OS — CID 1151772

IUPAC2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClN5OS/c1-16-9-10-19(12-20(16)24)26-21(30)15-31-23-28-27-22(18-8-5-11-25-13-18)29(23)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,26,30)
InChIKeyBOHGBGJEZYUOGV-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-4-methylphenyl)acetamide

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 1151772) 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-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID1151772
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-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClN5OS/c1-16-9-10-19(12-20(16)24)26-21(30)15-31-23-28-27-22(18-8-5-11-25-13-18)29(23)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,26,30)
InChIKeyBOHGBGJEZYUOGV-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-4-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-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 32794168
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1151774
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1151764
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-(1-phenylethyl)acetamide
CID 55323661
N-(4-methylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169007
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7442288
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2087701
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 112785542
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
N-(3-chloro-4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1046215
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779

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-4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 1151772) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-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-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is BOHGBGJEZYUOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c1-16-9-10-19(12-20(16)24)26-21(30)15-31-23-28-27-22(18-8-5-11-25-13-18)29(23)14-17-6-3-2-4-7-17/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-4-methylphenyl)acetamide?
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-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-4-methylphenyl)acetamide is sourced from PubChem (CID 1151772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).