3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C11H12N6O3 — CID 62793855

IUPAC3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H12N6O3/c12-11-14-9(15-16-11)10(18)13-6-5-7-1-3-8(4-2-7)17(19)20/h1-4H,5-6H2,(H,13,18)(H3,12,14,15,16)
InChIKeyOCZHLKLRWTVJAB-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.27
Rot. Bonds5

About 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62793855) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62793855
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H12N6O3/c12-11-14-9(15-16-11)10(18)13-6-5-7-1-3-8(4-2-7)17(19)20/h1-4H,5-6H2,(H,13,18)(H3,12,14,15,16)
InChIKeyOCZHLKLRWTVJAB-UHFFFAOYSA-N
XLogP0.27
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794046
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806802
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
3-amino-N-(3-cyanopropyl)-1H-1,2,4-triazole-5-carboxamide
CID 62794392
2-(4-nitrophenyl)ethylthiourea
CID 24973175
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
N-[2-(4-nitrophenyl)ethyl]pyridine-3-carboxamide
CID 110294457
5-bromo-N-[2-(4-nitrophenyl)ethyl]pyridine-2-carboxamide
CID 62954085
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 62793855) is 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is OCZHLKLRWTVJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c12-11-14-9(15-16-11)10(18)13-6-5-7-1-3-8(4-2-7)17(19)20/h1-4H,5-6H2,(H,13,18)(H3,12,14,15,16).
What are the key properties of 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 276.26 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62793855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).