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

C13H6ClF6N3O2 — CID 123810148

IUPAC3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)C=Cn1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H6ClF6N3O2/c14-10-7(12(15,16)17)3-6(4-8(10)13(18,19)20)11-21-5-23(22-11)2-1-9(24)25/h1-5H,(H,24,25)
InChIKeyLBNBEOFUOFDIRM-UHFFFAOYSA-N
MW385.65 g/mol
LogP4.19
Rot. Bonds3

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

3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 123810148) has the molecular formula C13H6ClF6N3O2 and a molecular weight of 385.65 g/mol. Its IUPAC name is 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID123810148
Molecular FormulaC13H6ClF6N3O2
Molecular Weight385.65 g/mol
Exact Mass385.01
IUPAC Name3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)C=Cn1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H6ClF6N3O2/c14-10-7(12(15,16)17)3-6(4-8(10)13(18,19)20)11-21-5-23(22-11)2-1-9(24)25/h1-5H,(H,24,25)
InChIKeyLBNBEOFUOFDIRM-UHFFFAOYSA-N
XLogP4.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-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

Related Compounds

propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
(E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 66996138
3-[3-(3,5-Difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 66996141
3-[3-Phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 66996211
(Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70561924
3-[3-[3-Cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70561927
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70847736
(Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247844
3-[3-[3-Fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247846
(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71250217
(Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71250762

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 123810148) is 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is O=C(O)C=Cn1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is LBNBEOFUOFDIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF6N3O2/c14-10-7(12(15,16)17)3-6(4-8(10)13(18,19)20)11-21-5-23(22-11)2-1-9(24)25/h1-5H,(H,24,25).
What are the key properties of 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 385.65 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 123810148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).