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

C18H13F6N3O — CID 173206014

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one
SMILESCc1cccc(CN2N=NC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C18H13F6N3O/c1-10-3-2-4-11(5-10)9-27-16(28)15(25-26-27)12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h2-8,15H,9H2,1H3
InChIKeyJSYZIKWMKJTPTO-UHFFFAOYSA-N
MW401.31 g/mol
LogP5.48
Rot. Bonds3

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

4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one (PubChem CID 173206014) has the molecular formula C18H13F6N3O and a molecular weight of 401.31 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one
PubChem CID173206014
Molecular FormulaC18H13F6N3O
Molecular Weight401.31 g/mol
Exact Mass401.10
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one
SMILESCc1cccc(CN2N=NC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C18H13F6N3O/c1-10-3-2-4-11(5-10)9-27-16(28)15(25-26-27)12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h2-8,15H,9H2,1H3
InChIKeyJSYZIKWMKJTPTO-UHFFFAOYSA-N
XLogP5.48
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 115593678
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2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 63275244
6-chloro-N-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102715553
(3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245634
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
(3aS,6aR)-5-(4-methylphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208112
1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 99730997
2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
CID 83195735
4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328479
1-[(3-methylphenyl)methyl]-7-(trifluoromethyl)indole-2,3-dione
CID 129218535
N-[(3-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one (CID 173206014) is 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one is Cc1cccc(CN2N=NC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one?
The InChIKey is JSYZIKWMKJTPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O/c1-10-3-2-4-11(5-10)9-27-16(28)15(25-26-27)12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h2-8,15H,9H2,1H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one?
4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one has a molecular weight of 401.31 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one is sourced from PubChem (CID 173206014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).