4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one

C16H12F3N3O — CID 139619624

IUPAC4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2ccccc2-n2c(C(F)(F)F)n[nH]c2=O)cc1
InChIInChI=1S/C16H12F3N3O/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)22-14(16(17,18)19)20-21-15(22)23/h2-9H,1H3,(H,21,23)
InChIKeyTUMRWHKRJFUOAL-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.55
Rot. Bonds2

About 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one

4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one (PubChem CID 139619624) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
PubChem CID139619624
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2ccccc2-n2c(C(F)(F)F)n[nH]c2=O)cc1
InChIInChI=1S/C16H12F3N3O/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)22-14(16(17,18)19)20-21-15(22)23/h2-9H,1H3,(H,21,23)
InChIKeyTUMRWHKRJFUOAL-UHFFFAOYSA-N
XLogP3.55
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one (CID 139619624) is 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-c2ccccc2-n2c(C(F)(F)F)n[nH]c2=O)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is TUMRWHKRJFUOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)22-14(16(17,18)19)20-21-15(22)23/h2-9H,1H3,(H,21,23).
What are the key properties of 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 319.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139619624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).