3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

C12H8F3N3O2 — CID 66996211

IUPAC3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)C=Cn1nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)11-16-10(8-4-2-1-3-5-8)17-18(11)7-6-9(19)20/h1-7H,(H,19,20)
InChIKeyCENDXMSMCSDRQD-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.52
Rot. Bonds3

About 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 66996211) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID66996211
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)C=Cn1nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)11-16-10(8-4-2-1-3-5-8)17-18(11)7-6-9(19)20/h1-7H,(H,19,20)
InChIKeyCENDXMSMCSDRQD-UHFFFAOYSA-N
XLogP2.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 66996211) is 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is O=C(O)C=Cn1nc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is CENDXMSMCSDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)11-16-10(8-4-2-1-3-5-8)17-18(11)7-6-9(19)20/h1-7H,(H,19,20).
What are the key properties of 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 283.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 66996211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).