2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide

C10H11N5O — CID 62308374

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(-n2cnc(N)n2)c1
InChIInChI=1S/C10H11N5O/c1-6-2-3-7(9(11)16)8(4-6)15-5-13-10(12)14-15/h2-5H,1H3,(H2,11,16)(H2,12,14)
InChIKeyPSYXGJMXVZSQHU-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.26
Rot. Bonds2

About 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide

2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide (PubChem CID 62308374) has the molecular formula C10H11N5O and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide
PubChem CID62308374
Molecular FormulaC10H11N5O
Molecular Weight217.23 g/mol
Exact Mass217.10
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(-n2cnc(N)n2)c1
InChIInChI=1S/C10H11N5O/c1-6-2-3-7(9(11)16)8(4-6)15-5-13-10(12)14-15/h2-5H,1H3,(H2,11,16)(H2,12,14)
InChIKeyPSYXGJMXVZSQHU-UHFFFAOYSA-N
XLogP0.26
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide (CID 62308374) is 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide is Cc1ccc(C(N)=O)c(-n2cnc(N)n2)c1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide?
The InChIKey is PSYXGJMXVZSQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O/c1-6-2-3-7(9(11)16)8(4-6)15-5-13-10(12)14-15/h2-5H,1H3,(H2,11,16)(H2,12,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide?
2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide has a molecular weight of 217.23 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-4-methylbenzamide is sourced from PubChem (CID 62308374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).