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

C10H9F3N4O — CID 81247322

IUPAC5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1nc(N)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C10H9F3N4O/c1-18-9-15-8(14)17(16-9)7-4-2-6(3-5-7)10(11,12)13/h2-5H,1H3,(H2,14,15,16)
InChIKeyWLXJTQJYQYLXMD-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.88
Rot. Bonds2

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

5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 81247322) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID81247322
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1nc(N)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C10H9F3N4O/c1-18-9-15-8(14)17(16-9)7-4-2-6(3-5-7)10(11,12)13/h2-5H,1H3,(H2,14,15,16)
InChIKeyWLXJTQJYQYLXMD-UHFFFAOYSA-N
XLogP1.88
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 81247322) is 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is COc1nc(N)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is WLXJTQJYQYLXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-18-9-15-8(14)17(16-9)7-4-2-6(3-5-7)10(11,12)13/h2-5H,1H3,(H2,14,15,16).
What are the key properties of 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 258.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 81247322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).