(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate

C13H12F3N3O3 — CID 100764713

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate
SMILESCc1nnc(COC(=O)c2cc(O)ccc2C(F)(F)F)n1C
InChIInChI=1S/C13H12F3N3O3/c1-7-17-18-11(19(7)2)6-22-12(21)9-5-8(20)3-4-10(9)13(14,15)16/h3-5,20H,6H2,1-2H3
InChIKeyWZOPHBAZDBFHSI-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.20
Rot. Bonds3

About (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate (PubChem CID 100764713) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate
PubChem CID100764713
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate
SMILESCc1nnc(COC(=O)c2cc(O)ccc2C(F)(F)F)n1C
InChIInChI=1S/C13H12F3N3O3/c1-7-17-18-11(19(7)2)6-22-12(21)9-5-8(20)3-4-10(9)13(14,15)16/h3-5,20H,6H2,1-2H3
InChIKeyWZOPHBAZDBFHSI-UHFFFAOYSA-N
XLogP2.20
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate (CID 100764713) is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate is Cc1nnc(COC(=O)c2cc(O)ccc2C(F)(F)F)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate?
The InChIKey is WZOPHBAZDBFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-7-17-18-11(19(7)2)6-22-12(21)9-5-8(20)3-4-10(9)13(14,15)16/h3-5,20H,6H2,1-2H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate?
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate has a molecular weight of 315.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 5-hydroxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 100764713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).