methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate

C11H8F3N3O2 — CID 54386147

IUPACmethyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1-n1cncn1
InChIInChI=1S/C11H8F3N3O2/c1-19-10(18)8-3-2-7(11(12,13)14)4-9(8)17-6-15-5-16-17/h2-6H,1H3
InChIKeyVDJRLVDKQDOKJO-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.07
Rot. Bonds2

About methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate

methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate (PubChem CID 54386147) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate
PubChem CID54386147
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Namemethyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1-n1cncn1
InChIInChI=1S/C11H8F3N3O2/c1-19-10(18)8-3-2-7(11(12,13)14)4-9(8)17-6-15-5-16-17/h2-6H,1H3
InChIKeyVDJRLVDKQDOKJO-UHFFFAOYSA-N
XLogP2.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate (CID 54386147) is methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1-n1cncn1.
What is the InChIKey of methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is VDJRLVDKQDOKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-19-10(18)8-3-2-7(11(12,13)14)4-9(8)17-6-15-5-16-17/h2-6H,1H3.
What are the key properties of methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate?
methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 271.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 54386147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).