(Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid

C19H13F3N4O3 — CID 163643540

IUPAC(Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESN#C/C(=C/C1=CCC(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)C=C1)C(=O)O
InChIInChI=1S/C19H13F3N4O3/c20-19(21,22)29-16-7-5-15(6-8-16)26-11-24-17(25-26)13-3-1-12(2-4-13)9-14(10-23)18(27)28/h1-3,5-9,11,13H,4H2,(H,27,28)/b14-9-
InChIKeyIGINETQLBABDQO-ZROIWOOFSA-N
MW402.33 g/mol
LogP3.67
Rot. Bonds5

About (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid (PubChem CID 163643540) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
PubChem CID163643540
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name(Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESN#C/C(=C/C1=CCC(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)C=C1)C(=O)O
InChIInChI=1S/C19H13F3N4O3/c20-19(21,22)29-16-7-5-15(6-8-16)26-11-24-17(25-26)13-3-1-12(2-4-13)9-14(10-23)18(27)28/h1-3,5-9,11,13H,4H2,(H,27,28)/b14-9-
InChIKeyIGINETQLBABDQO-ZROIWOOFSA-N
XLogP3.67
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-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

(E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 153251222
3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one
CID 123895361
ethyl (E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90443033
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709
N,N-dihydroxy-4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]aniline
CID 162598654
methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 155296479
3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
CID 126645259

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid (CID 163643540) is (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid is N#C/C(=C/C1=CCC(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)C=C1)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The InChIKey is IGINETQLBABDQO-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c20-19(21,22)29-16-7-5-15(6-8-16)26-11-24-17(25-26)13-3-1-12(2-4-13)9-14(10-23)18(27)28/h1-3,5-9,11,13H,4H2,(H,27,28)/b14-9-.
What are the key properties of (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid has a molecular weight of 402.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 163643540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).