4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

C12H12F3N3O — CID 68604145

IUPAC4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCCn1cnn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H12F3N3O/c1-2-7-17-8-16-18(11(17)19)10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,2,7H2,1H3
InChIKeyMNYYQFBWONVQBE-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.46
Rot. Bonds3

About 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 68604145) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID68604145
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCCn1cnn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C12H12F3N3O/c1-2-7-17-8-16-18(11(17)19)10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,2,7H2,1H3
InChIKeyMNYYQFBWONVQBE-UHFFFAOYSA-N
XLogP2.46
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 68604145) is 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is CCCn1cnn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is MNYYQFBWONVQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-7-17-8-16-18(11(17)19)10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 271.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 68604145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).