[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate

C12H10F3N3O2 — CID 138043813

IUPAC[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate
SMILESCn1cnc(-c2cccc(OC(=O)CC(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N3O2/c1-18-7-16-11(17-18)8-3-2-4-9(5-8)20-10(19)6-12(13,14)15/h2-5,7H,6H2,1H3
InChIKeyKVAZAVPYINNYPG-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.34
Rot. Bonds3

About [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate

[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate (PubChem CID 138043813) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate
PubChem CID138043813
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate
SMILESCn1cnc(-c2cccc(OC(=O)CC(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N3O2/c1-18-7-16-11(17-18)8-3-2-4-9(5-8)20-10(19)6-12(13,14)15/h2-5,7H,6H2,1H3
InChIKeyKVAZAVPYINNYPG-UHFFFAOYSA-N
XLogP2.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate?
The IUPAC name of [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate (CID 138043813) is [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate.
What is the SMILES notation for [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate?
The canonical SMILES for [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate is Cn1cnc(-c2cccc(OC(=O)CC(F)(F)F)c2)n1.
What is the InChIKey of [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate?
The InChIKey is KVAZAVPYINNYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-7-16-11(17-18)8-3-2-4-9(5-8)20-10(19)6-12(13,14)15/h2-5,7H,6H2,1H3.
What are the key properties of [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate?
[3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate has a molecular weight of 285.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-1,2,4-triazol-3-yl)phenyl] 3,3,3-trifluoropropanoate is sourced from PubChem (CID 138043813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).