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

C17H16ClN5OS — CID 662764

IUPAC2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N
InChIInChI=1S/C17H16ClN5OS/c1-11-4-2-3-5-14(11)16-21-22-17(23(16)19)25-10-15(24)20-13-8-6-12(18)7-9-13/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyXOTBXWXBFCLJOE-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.35
Rot. Bonds5

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

2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 662764) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID662764
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N
InChIInChI=1S/C17H16ClN5OS/c1-11-4-2-3-5-14(11)16-21-22-17(23(16)19)25-10-15(24)20-13-8-6-12(18)7-9-13/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyXOTBXWXBFCLJOE-UHFFFAOYSA-N
XLogP3.35
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 662764) is 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is XOTBXWXBFCLJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c1-11-4-2-3-5-14(11)16-21-22-17(23(16)19)25-10-15(24)20-13-8-6-12(18)7-9-13/h2-9H,10,19H2,1H3,(H,20,24).
What are the key properties of 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 373.87 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 662764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).