2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole

C9H4ClF3N4O2 — CID 169048267

IUPAC2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole
SMILESO=[N+]([O-])c1ccc(-n2ncc(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C9H4ClF3N4O2/c10-6-3-5(17(18)19)1-2-7(6)16-14-4-8(15-16)9(11,12)13/h1-4H
InChIKeyZVDFDFFKXJZNDI-UHFFFAOYSA-N
MW292.60 g/mol
LogP2.85
Rot. Bonds2

About 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole

2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole (PubChem CID 169048267) has the molecular formula C9H4ClF3N4O2 and a molecular weight of 292.60 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole
PubChem CID169048267
Molecular FormulaC9H4ClF3N4O2
Molecular Weight292.60 g/mol
Exact Mass292.00
IUPAC Name2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole
SMILESO=[N+]([O-])c1ccc(-n2ncc(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C9H4ClF3N4O2/c10-6-3-5(17(18)19)1-2-7(6)16-14-4-8(15-16)9(11,12)13/h1-4H
InChIKeyZVDFDFFKXJZNDI-UHFFFAOYSA-N
XLogP2.85
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 52.85
H-Bond Donors ≤ 50
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 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole (CID 169048267) is 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole is O=[N+]([O-])c1ccc(-n2ncc(C(F)(F)F)n2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole?
The InChIKey is ZVDFDFFKXJZNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N4O2/c10-6-3-5(17(18)19)1-2-7(6)16-14-4-8(15-16)9(11,12)13/h1-4H.
What are the key properties of 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole?
2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole has a molecular weight of 292.60 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-4-(trifluoromethyl)triazole is sourced from PubChem (CID 169048267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).