(E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid

C11H8F3N3O2 — CID 118169771

IUPAC(E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid
SMILESCn1nnc2c(C(F)(F)F)c(/C=C/C(=O)O)ccc21
InChIInChI=1S/C11H8F3N3O2/c1-17-7-4-2-6(3-5-8(18)19)9(11(12,13)14)10(7)15-16-17/h2-5H,1H3,(H,18,19)/b5-3+
InChIKeyJBZWHOGHNCYUSZ-HWKANZROSA-N
MW271.20 g/mol
LogP2.08
Rot. Bonds2

About (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid

(E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid (PubChem CID 118169771) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid
PubChem CID118169771
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name(E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid
SMILESCn1nnc2c(C(F)(F)F)c(/C=C/C(=O)O)ccc21
InChIInChI=1S/C11H8F3N3O2/c1-17-7-4-2-6(3-5-8(18)19)9(11(12,13)14)10(7)15-16-17/h2-5H,1H3,(H,18,19)/b5-3+
InChIKeyJBZWHOGHNCYUSZ-HWKANZROSA-N
XLogP2.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-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 (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid (CID 118169771) is (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid is Cn1nnc2c(C(F)(F)F)c(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid?
The InChIKey is JBZWHOGHNCYUSZ-HWKANZROSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-17-7-4-2-6(3-5-8(18)19)9(11(12,13)14)10(7)15-16-17/h2-5H,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid?
(E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid has a molecular weight of 271.20 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-methyl-4-(trifluoromethyl)benzotriazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 118169771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).