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

C13H8ClF4N3O2 — CID 118408624

IUPAC(Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\n1cnc(-c2cc(CF)c(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H8ClF4N3O2/c14-11-8(5-15)3-7(4-9(11)13(16,17)18)12-19-6-21(20-12)2-1-10(22)23/h1-4,6H,5H2,(H,22,23)/b2-1-
InChIKeyZUGGRTWFBRQHSN-UPHRSURJSA-N
MW349.67 g/mol
LogP3.64
Rot. Bonds4

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

(Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 118408624) has the molecular formula C13H8ClF4N3O2 and a molecular weight of 349.67 g/mol. Its IUPAC name is (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID118408624
Molecular FormulaC13H8ClF4N3O2
Molecular Weight349.67 g/mol
Exact Mass349.02
IUPAC Name(Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\n1cnc(-c2cc(CF)c(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H8ClF4N3O2/c14-11-8(5-15)3-7(4-9(11)13(16,17)18)12-19-6-21(20-12)2-1-10(22)23/h1-4,6H,5H2,(H,22,23)/b2-1-
InChIKeyZUGGRTWFBRQHSN-UPHRSURJSA-N
XLogP3.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.67
LogP ≤ 53.64
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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Related Compounds

propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386395
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 118408624) is (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is O=C(O)/C=C\n1cnc(-c2cc(CF)c(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is ZUGGRTWFBRQHSN-UPHRSURJSA-N. The full InChI is InChI=1S/C13H8ClF4N3O2/c14-11-8(5-15)3-7(4-9(11)13(16,17)18)12-19-6-21(20-12)2-1-10(22)23/h1-4,6H,5H2,(H,22,23)/b2-1-.
What are the key properties of (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 349.67 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[4-chloro-3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 118408624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).