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

C10H8F3N3 — CID 115395243

IUPAC4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1cnnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3/c1-16-6-14-15-9(16)7-2-4-8(5-3-7)10(11,12)13/h2-6H,1H3
InChIKeyYDFBOEXCLMWJOV-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.50
Rot. Bonds1

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

4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 115395243) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID115395243
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1cnnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3/c1-16-6-14-15-9(16)7-2-4-8(5-3-7)10(11,12)13/h2-6H,1H3
InChIKeyYDFBOEXCLMWJOV-UHFFFAOYSA-N
XLogP2.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 115395243) is 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1cnnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is YDFBOEXCLMWJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3/c1-16-6-14-15-9(16)7-2-4-8(5-3-7)10(11,12)13/h2-6H,1H3.
What are the key properties of 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 227.19 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 115395243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).