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

C12H8F3N3O2 — CID 71250217

IUPAC(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)9-3-1-2-8(6-9)11-16-7-18(17-11)5-4-10(19)20/h1-7H,(H,19,20)/b5-4+
InChIKeyPQTPUXKQXRRXMZ-SNAWJCMRSA-N
MW283.21 g/mol
LogP2.52
Rot. Bonds3

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

(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 71250217) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID71250217
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)9-3-1-2-8(6-9)11-16-7-18(17-11)5-4-10(19)20/h1-7H,(H,19,20)/b5-4+
InChIKeyPQTPUXKQXRRXMZ-SNAWJCMRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 71250217) is (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is O=C(O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is PQTPUXKQXRRXMZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)9-3-1-2-8(6-9)11-16-7-18(17-11)5-4-10(19)20/h1-7H,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(E)-3-[3-[3-(trifluoromethyl)phenyl]-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 (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 71250217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).