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

C8H6ClN5O2 — CID 3847654

IUPAC5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C8H6ClN5O2/c9-5-2-1-4(3-6(5)14(15)16)7-11-8(10)13-12-7/h1-3H,(H3,10,11,12,13)
InChIKeyFNHFJTQGVPZELS-UHFFFAOYSA-N
MW239.62 g/mol
LogP1.62
Rot. Bonds2

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

5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 3847654) has the molecular formula C8H6ClN5O2 and a molecular weight of 239.62 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID3847654
Molecular FormulaC8H6ClN5O2
Molecular Weight239.62 g/mol
Exact Mass239.02
IUPAC Name5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C8H6ClN5O2/c9-5-2-1-4(3-6(5)14(15)16)7-11-8(10)13-12-7/h1-3H,(H3,10,11,12,13)
InChIKeyFNHFJTQGVPZELS-UHFFFAOYSA-N
XLogP1.62
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 51.62
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-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine (CID 3847654) is 5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is FNHFJTQGVPZELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O2/c9-5-2-1-4(3-6(5)14(15)16)7-11-8(10)13-12-7/h1-3H,(H3,10,11,12,13).
What are the key properties of 5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine?
5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 239.62 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 3847654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).