5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C9H6F3N5O2 — CID 169499731

IUPAC5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H6F3N5O2/c10-9(11,12)5-2-1-4(3-6(5)17(18)19)7-14-8(13)16-15-7/h1-3H,(H3,13,14,15,16)
InChIKeyZCXVPIZQFCYIBZ-UHFFFAOYSA-N
MW273.17 g/mol
LogP1.98
Rot. Bonds2

About 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 169499731) has the molecular formula C9H6F3N5O2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID169499731
Molecular FormulaC9H6F3N5O2
Molecular Weight273.17 g/mol
Exact Mass273.05
IUPAC Name5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H6F3N5O2/c10-9(11,12)5-2-1-4(3-6(5)17(18)19)7-14-8(13)16-15-7/h1-3H,(H3,13,14,15,16)
InChIKeyZCXVPIZQFCYIBZ-UHFFFAOYSA-N
XLogP1.98
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 51.98
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-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 169499731) is 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is ZCXVPIZQFCYIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5O2/c10-9(11,12)5-2-1-4(3-6(5)17(18)19)7-14-8(13)16-15-7/h1-3H,(H3,13,14,15,16).
What are the key properties of 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 273.17 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 169499731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).