N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine

C14H12N6O2 — CID 10613848

IUPACN-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine
SMILESO=[N+]([O-])c1ccc(N(Cc2ccccn2)n2cnnc2)cc1
InChIInChI=1S/C14H12N6O2/c21-20(22)14-6-4-13(5-7-14)19(18-10-16-17-11-18)9-12-3-1-2-8-15-12/h1-8,10-11H,9H2
InChIKeyILOCWDXNIWDBRV-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.05
Rot. Bonds5

About N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine

N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 10613848) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID10613848
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC NameN-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine
SMILESO=[N+]([O-])c1ccc(N(Cc2ccccn2)n2cnnc2)cc1
InChIInChI=1S/C14H12N6O2/c21-20(22)14-6-4-13(5-7-14)19(18-10-16-17-11-18)9-12-3-1-2-8-15-12/h1-8,10-11H,9H2
InChIKeyILOCWDXNIWDBRV-UHFFFAOYSA-N
XLogP2.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine (CID 10613848) is N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine is O=[N+]([O-])c1ccc(N(Cc2ccccn2)n2cnnc2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is ILOCWDXNIWDBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c21-20(22)14-6-4-13(5-7-14)19(18-10-16-17-11-18)9-12-3-1-2-8-15-12/h1-8,10-11H,9H2.
What are the key properties of N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine?
N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 296.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 10613848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).