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

C18H12F3N3O2 — CID 90404491

IUPAC(E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)14-6-8-15(9-7-14)24-11-22-17(23-24)13-4-1-12(2-5-13)3-10-16(25)26/h1-11H,(H,25,26)/b10-3+
InChIKeyNEBUSLPCNPBEEH-XCVCLJGOSA-N
MW359.31 g/mol
LogP4.05
Rot. Bonds4

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

(E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid (PubChem CID 90404491) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
PubChem CID90404491
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name(E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)14-6-8-15(9-7-14)24-11-22-17(23-24)13-4-1-12(2-5-13)3-10-16(25)26/h1-11H,(H,25,26)/b10-3+
InChIKeyNEBUSLPCNPBEEH-XCVCLJGOSA-N
XLogP4.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]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 (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid (CID 90404491) is (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid?
The InChIKey is NEBUSLPCNPBEEH-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)14-6-8-15(9-7-14)24-11-22-17(23-24)13-4-1-12(2-5-13)3-10-16(25)26/h1-11H,(H,25,26)/b10-3+.
What are the key properties of (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid has a molecular weight of 359.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90404491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).