5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide

C10H10N6O3 — CID 10539377

IUPAC5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(N)=O)c2N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N6O3/c1-5-2-3-6(7(4-5)16(18)19)15-9(11)8(10(12)17)13-14-15/h2-4H,11H2,1H3,(H2,12,17)
InChIKeyZYPFYCVUDZYCPF-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.17
Rot. Bonds3

About 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide

5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide (PubChem CID 10539377) has the molecular formula C10H10N6O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
PubChem CID10539377
Molecular FormulaC10H10N6O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(N)=O)c2N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N6O3/c1-5-2-3-6(7(4-5)16(18)19)15-9(11)8(10(12)17)13-14-15/h2-4H,11H2,1H3,(H2,12,17)
InChIKeyZYPFYCVUDZYCPF-UHFFFAOYSA-N
XLogP0.17
TPSA142.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43381154
5-methyl-1-(4-methyl-2-nitrophenyl)pyrazol-3-amine
CID 50999986
1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381171
1-(4-fluoro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381072
1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
4-methyl-2-nitrophenolate
CID 6989903
ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate
CID 170872126
5-ethyl-1-(5-methyl-2-nitrophenyl)triazol-4-amine
CID 112557906
sodium 4-methyl-2-nitrophenolate
CID 12989561
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
CID 2742071

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide (CID 10539377) is 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(N)=O)c2N)c([N+](=O)[O-])c1.
What is the InChIKey of 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide?
The InChIKey is ZYPFYCVUDZYCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3/c1-5-2-3-6(7(4-5)16(18)19)15-9(11)8(10(12)17)13-14-15/h2-4H,11H2,1H3,(H2,12,17).
What are the key properties of 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide?
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide has a molecular weight of 262.23 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 10539377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).