4-amino-N-(1,2,4-triazol-1-yl)benzamide

C9H9N5O — CID 3048280

IUPAC4-amino-N-(1,2,4-triazol-1-yl)benzamide
SMILESNc1ccc(C(=O)Nn2cncn2)cc1
InChIInChI=1S/C9H9N5O/c10-8-3-1-7(2-4-8)9(15)13-14-6-11-5-12-14/h1-6H,10H2,(H,13,15)
InChIKeyIANLIXWJIDFXSI-UHFFFAOYSA-N
MW203.21 g/mol
LogP0.24
Rot. Bonds2

About 4-amino-N-(1,2,4-triazol-1-yl)benzamide

4-amino-N-(1,2,4-triazol-1-yl)benzamide (PubChem CID 3048280) has the molecular formula C9H9N5O and a molecular weight of 203.21 g/mol. Its IUPAC name is 4-amino-N-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-(1,2,4-triazol-1-yl)benzamide
PubChem CID3048280
Molecular FormulaC9H9N5O
Molecular Weight203.21 g/mol
Exact Mass203.08
IUPAC Name4-amino-N-(1,2,4-triazol-1-yl)benzamide
SMILESNc1ccc(C(=O)Nn2cncn2)cc1
InChIInChI=1S/C9H9N5O/c10-8-3-1-7(2-4-8)9(15)13-14-6-11-5-12-14/h1-6H,10H2,(H,13,15)
InChIKeyIANLIXWJIDFXSI-UHFFFAOYSA-N
XLogP0.24
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814664
N-(1,2,4)Triazol-4-YL-benzamide
CID 676579
3-methyl-4-nitro-N-4H-1,2,4-triazol-4-ylbenzamide
CID 761418
2-Methyl-N-[1,2,4]triazol-4-yl-benzamide
CID 2247187
4-fluoro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814674
4-(1H-tetrazol-1-yl)benzohydrazide
CID 2114009
4-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 693932
2-Fluoro-N-[1,2,4]triazol-4-yl-benzamide
CID 814670
3,5-dimethyl-N-(1,2,4-triazol-4-yl)benzamide
CID 912545
4-(dimethylamino)-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588891
Benzamide, 4-nitro-N-1H-1,2,4-triazol-3-yl-
CID 4522863
4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzamide
CID 743458

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 4-amino-N-(1,2,4-triazol-1-yl)benzamide (CID 3048280) is 4-amino-N-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 4-amino-N-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 4-amino-N-(1,2,4-triazol-1-yl)benzamide is Nc1ccc(C(=O)Nn2cncn2)cc1.
What is the InChIKey of 4-amino-N-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is IANLIXWJIDFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O/c10-8-3-1-7(2-4-8)9(15)13-14-6-11-5-12-14/h1-6H,10H2,(H,13,15).
What are the key properties of 4-amino-N-(1,2,4-triazol-1-yl)benzamide?
4-amino-N-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 203.21 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 3048280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).