5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine

C8H7N5O2 — CID 3858323

IUPAC5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4H,(H3,9,10,11,12)
InChIKeyVNQHSLZBEBYZHO-UHFFFAOYSA-N
MW205.18 g/mol
LogP0.96
Rot. Bonds2

About 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine

5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 3858323) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID3858323
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4H,(H3,9,10,11,12)
InChIKeyVNQHSLZBEBYZHO-UHFFFAOYSA-N
XLogP0.96
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine (CID 3858323) is 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is VNQHSLZBEBYZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4H,(H3,9,10,11,12).
What are the key properties of 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 205.18 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 3858323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).