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

C17H17N5OS — CID 859409

IUPACN-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(N)c2)n1-c1ccccc1
InChIInChI=1S/C17H17N5OS/c1-12-20-21-17(22(12)15-8-3-2-4-9-15)24-11-16(23)19-14-7-5-6-13(18)10-14/h2-10H,11,18H2,1H3,(H,19,23)
InChIKeyTUYSHBKPBZNTKN-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.89
Rot. Bonds5

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

N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 859409) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID859409
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC NameN-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(N)c2)n1-c1ccccc1
InChIInChI=1S/C17H17N5OS/c1-12-20-21-17(22(12)15-8-3-2-4-9-15)24-11-16(23)19-14-7-5-6-13(18)10-14/h2-10H,11,18H2,1H3,(H,19,23)
InChIKeyTUYSHBKPBZNTKN-UHFFFAOYSA-N
XLogP2.89
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 859409) is N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2cccc(N)c2)n1-c1ccccc1.
What is the InChIKey of N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is TUYSHBKPBZNTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-20-21-17(22(12)15-8-3-2-4-9-15)24-11-16(23)19-14-7-5-6-13(18)10-14/h2-10H,11,18H2,1H3,(H,19,23).
What are the key properties of N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 339.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 859409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).