2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol

C16H13F3N4O — CID 137315678

IUPAC2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
SMILESCc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)ccc1O
InChIInChI=1S/C16H13F3N4O/c1-9-7-10(5-6-13(9)24)14-21-15(23-22-14)20-12-4-2-3-11(8-12)16(17,18)19/h2-8,24H,1H3,(H2,20,21,22,23)
InChIKeyKOUJUNCMZFHZPZ-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.25
Rot. Bonds3

About 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol

2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 137315678) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID137315678
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
SMILESCc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)ccc1O
InChIInChI=1S/C16H13F3N4O/c1-9-7-10(5-6-13(9)24)14-21-15(23-22-14)20-12-4-2-3-11(8-12)16(17,18)19/h2-8,24H,1H3,(H2,20,21,22,23)
InChIKeyKOUJUNCMZFHZPZ-UHFFFAOYSA-N
XLogP4.25
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol (CID 137315678) is 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol is Cc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)ccc1O.
What is the InChIKey of 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is KOUJUNCMZFHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c1-9-7-10(5-6-13(9)24)14-21-15(23-22-14)20-12-4-2-3-11(8-12)16(17,18)19/h2-8,24H,1H3,(H2,20,21,22,23).
What are the key properties of 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 334.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 137315678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).