4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C17H15F3N4O — CID 162576973

IUPAC4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(C)cc1-n1c(N)nnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O/c1-10-3-8-14(25-2)13(9-10)24-15(22-23-16(24)21)11-4-6-12(7-5-11)17(18,19)20/h3-9H,1-2H3,(H2,21,23)
InChIKeyBQVFPVSVEKFWLO-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.85
Rot. Bonds3

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

4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 162576973) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID162576973
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(C)cc1-n1c(N)nnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O/c1-10-3-8-14(25-2)13(9-10)24-15(22-23-16(24)21)11-4-6-12(7-5-11)17(18,19)20/h3-9H,1-2H3,(H2,21,23)
InChIKeyBQVFPVSVEKFWLO-UHFFFAOYSA-N
XLogP3.85
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 162576973) is 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is COc1ccc(C)cc1-n1c(N)nnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is BQVFPVSVEKFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-10-3-8-14(25-2)13(9-10)24-15(22-23-16(24)21)11-4-6-12(7-5-11)17(18,19)20/h3-9H,1-2H3,(H2,21,23).
What are the key properties of 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 348.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 162576973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).