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

C21H22F3N3 — CID 11581555

IUPAC4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCCCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc1
InChIInChI=1S/C21H22F3N3/c1-3-4-5-8-15-11-13-16(14-12-15)19-25-26-20(27(19)2)17-9-6-7-10-18(17)21(22,23)24/h6-7,9-14H,3-5,8H2,1-2H3
InChIKeyQPXIWXDWBDJNOR-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.90
Rot. Bonds6

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

4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11581555) has the molecular formula C21H22F3N3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11581555
Molecular FormulaC21H22F3N3
Molecular Weight373.42 g/mol
Exact Mass373.18
IUPAC Name4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCCCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc1
InChIInChI=1S/C21H22F3N3/c1-3-4-5-8-15-11-13-16(14-12-15)19-25-26-20(27(19)2)17-9-6-7-10-18(17)21(22,23)24/h6-7,9-14H,3-5,8H2,1-2H3
InChIKeyQPXIWXDWBDJNOR-UHFFFAOYSA-N
XLogP5.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11581555) is 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is CCCCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc1.
What is the InChIKey of 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is QPXIWXDWBDJNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3/c1-3-4-5-8-15-11-13-16(14-12-15)19-25-26-20(27(19)2)17-9-6-7-10-18(17)21(22,23)24/h6-7,9-14H,3-5,8H2,1-2H3.
What are the key properties of 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 373.42 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11581555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).