5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide

C10H10N6O3 — CID 18558698

IUPAC5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cccc([N+](=O)[O-])c2)c1N
InChIInChI=1S/C10H10N6O3/c11-9-8(10(12)17)13-14-15(9)5-6-2-1-3-7(4-6)16(18)19/h1-4H,5,11H2,(H2,12,17)
InChIKeyZRXZFTAPULHDQH-UHFFFAOYSA-N
MW262.23 g/mol
LogP-0.08
Rot. Bonds4

About 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide

5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide (PubChem CID 18558698) has the molecular formula C10H10N6O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
PubChem CID18558698
Molecular FormulaC10H10N6O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cccc([N+](=O)[O-])c2)c1N
InChIInChI=1S/C10H10N6O3/c11-9-8(10(12)17)13-14-15(9)5-6-2-1-3-7(4-6)16(18)19/h1-4H,5,11H2,(H2,12,17)
InChIKeyZRXZFTAPULHDQH-UHFFFAOYSA-N
XLogP-0.08
TPSA142.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 5-0.08
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-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
5-amino-1-[(4-chloro-3-cyanophenyl)methyl]triazole-4-carboxamide
CID 14033032
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one
CID 135858813
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
sodium 2-(3-nitrophenyl)acetate
CID 20571503
methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate
CID 15065236
5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide
CID 15065230

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide (CID 18558698) is 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2cccc([N+](=O)[O-])c2)c1N.
What is the InChIKey of 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide?
The InChIKey is ZRXZFTAPULHDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3/c11-9-8(10(12)17)13-14-15(9)5-6-2-1-3-7(4-6)16(18)19/h1-4H,5,11H2,(H2,12,17).
What are the key properties of 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide?
5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide has a molecular weight of 262.23 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 18558698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).