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

C17H17N5OS — CID 127044744

IUPAC2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2N)n1
InChIInChI=1S/C17H17N5OS/c1-11-6-2-5-9-14(11)19-15(23)10-24-17-20-16(21-22-17)12-7-3-4-8-13(12)18/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyWNFPWRDKGWWFKH-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.09
Rot. Bonds5

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

2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 127044744) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID127044744
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2N)n1
InChIInChI=1S/C17H17N5OS/c1-11-6-2-5-9-14(11)19-15(23)10-24-17-20-16(21-22-17)12-7-3-4-8-13(12)18/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyWNFPWRDKGWWFKH-UHFFFAOYSA-N
XLogP3.09
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 127044744) is 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2N)n1.
What is the InChIKey of 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is WNFPWRDKGWWFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-6-2-5-9-14(11)19-15(23)10-24-17-20-16(21-22-17)12-7-3-4-8-13(12)18/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 339.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 127044744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).