3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole

C17H12F5N3 — CID 86633385

IUPAC3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
SMILESCc1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F5N3/c1-11-2-4-12(5-3-11)15-23-10-25(24-15)14-8-6-13(7-9-14)16(18,19)17(20,21)22/h2-10H,1H3
InChIKeyYRLPTXZGVYPJIF-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.90
Rot. Bonds3

About 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole

3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole (PubChem CID 86633385) has the molecular formula C17H12F5N3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
PubChem CID86633385
Molecular FormulaC17H12F5N3
Molecular Weight353.29 g/mol
Exact Mass353.10
IUPAC Name3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
SMILESCc1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F5N3/c1-11-2-4-12(5-3-11)15-23-10-25(24-15)14-8-6-13(7-9-14)16(18,19)17(20,21)22/h2-10H,1H3
InChIKeyYRLPTXZGVYPJIF-UHFFFAOYSA-N
XLogP4.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole (CID 86633385) is 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole is Cc1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole?
The InChIKey is YRLPTXZGVYPJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3/c1-11-2-4-12(5-3-11)15-23-10-25(24-15)14-8-6-13(7-9-14)16(18,19)17(20,21)22/h2-10H,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole?
3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole has a molecular weight of 353.29 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 86633385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).