(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

C13H10N4O2 — CID 89027478

IUPAC(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILES[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1
InChIInChI=1S/C13H10N4O2/c1-9-5-10(7-11(6-9)14-2)13-15-8-17(16-13)4-3-12(18)19/h3-8H,1H3,(H,18,19)/b4-3-
InChIKeyZDMGPVJBCJPALE-ARJAWSKDSA-N
MW254.25 g/mol
LogP2.36
Rot. Bonds3

About (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 89027478) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID89027478
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILES[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1
InChIInChI=1S/C13H10N4O2/c1-9-5-10(7-11(6-9)14-2)13-15-8-17(16-13)4-3-12(18)19/h3-8H,1H3,(H,18,19)/b4-3-
InChIKeyZDMGPVJBCJPALE-ARJAWSKDSA-N
XLogP2.36
TPSA72.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589764
ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589765
(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
(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 (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 89027478) is (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is [C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.
What is the InChIKey of (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is ZDMGPVJBCJPALE-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-9-5-10(7-11(6-9)14-2)13-15-8-17(16-13)4-3-12(18)19/h3-8H,1H3,(H,18,19)/b4-3-.
What are the key properties of (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 254.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 89027478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).