1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C16H11F3N4O2 — CID 21283770

IUPAC1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1nc(-c2ccccc2[N+](=O)[O-])nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H11F3N4O2/c1-22-15(10-6-2-4-8-12(10)16(17,18)19)20-14(21-22)11-7-3-5-9-13(11)23(24)25/h2-9H,1H3
InChIKeyRBHWLBXBWMSYSS-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.08
Rot. Bonds3

About 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 21283770) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID21283770
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1nc(-c2ccccc2[N+](=O)[O-])nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H11F3N4O2/c1-22-15(10-6-2-4-8-12(10)16(17,18)19)20-14(21-22)11-7-3-5-9-13(11)23(24)25/h2-9H,1H3
InChIKeyRBHWLBXBWMSYSS-UHFFFAOYSA-N
XLogP4.08
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.08
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 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 21283770) is 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1nc(-c2ccccc2[N+](=O)[O-])nc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is RBHWLBXBWMSYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c1-22-15(10-6-2-4-8-12(10)16(17,18)19)20-14(21-22)11-7-3-5-9-13(11)23(24)25/h2-9H,1H3.
What are the key properties of 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 348.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-nitrophenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 21283770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).