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

C18H14F6N4O — CID 87908513

IUPAC4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCc1cc(Cn2c(C(F)(F)F)nn(-c3ccc(C(F)(F)F)cc3)c2=O)ccc1N
InChIInChI=1S/C18H14F6N4O/c1-10-8-11(2-7-14(10)25)9-27-15(18(22,23)24)26-28(16(27)29)13-5-3-12(4-6-13)17(19,20)21/h2-8H,9,25H2,1H3
InChIKeyCTXPSLZZETVZBF-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.01
Rot. Bonds3

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

4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 87908513) has the molecular formula C18H14F6N4O and a molecular weight of 416.33 g/mol. Its IUPAC name is 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID87908513
Molecular FormulaC18H14F6N4O
Molecular Weight416.33 g/mol
Exact Mass416.11
IUPAC Name4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCc1cc(Cn2c(C(F)(F)F)nn(-c3ccc(C(F)(F)F)cc3)c2=O)ccc1N
InChIInChI=1S/C18H14F6N4O/c1-10-8-11(2-7-14(10)25)9-27-15(18(22,23)24)26-28(16(27)29)13-5-3-12(4-6-13)17(19,20)21/h2-8H,9,25H2,1H3
InChIKeyCTXPSLZZETVZBF-UHFFFAOYSA-N
XLogP4.01
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 87908513) is 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is Cc1cc(Cn2c(C(F)(F)F)nn(-c3ccc(C(F)(F)F)cc3)c2=O)ccc1N.
What is the InChIKey of 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is CTXPSLZZETVZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O/c1-10-8-11(2-7-14(10)25)9-27-15(18(22,23)24)26-28(16(27)29)13-5-3-12(4-6-13)17(19,20)21/h2-8H,9,25H2,1H3.
What are the key properties of 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 416.33 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 87908513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).