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

C18H19N5OS — CID 662442

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C
InChIInChI=1S/C18H19N5OS/c1-12-7-6-10-15(13(12)2)20-16(24)11-25-18-22-21-17(23(18)19)14-8-4-3-5-9-14/h3-10H,11,19H2,1-2H3,(H,20,24)
InChIKeyLJTYIXVZNCWQNE-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.01
Rot. Bonds5

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

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 662442) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID662442
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C
InChIInChI=1S/C18H19N5OS/c1-12-7-6-10-15(13(12)2)20-16(24)11-25-18-22-21-17(23(18)19)14-8-4-3-5-9-14/h3-10H,11,19H2,1-2H3,(H,20,24)
InChIKeyLJTYIXVZNCWQNE-UHFFFAOYSA-N
XLogP3.01
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.01
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-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 662442) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is LJTYIXVZNCWQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-12-7-6-10-15(13(12)2)20-16(24)11-25-18-22-21-17(23(18)19)14-8-4-3-5-9-14/h3-10H,11,19H2,1-2H3,(H,20,24).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 353.45 g/mol, XLogP of 3.01, 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-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 662442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).