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

C31H28N8O6 — CID 160874390

IUPAC(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILES[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1
InChIInChI=1S/C18H18N4O4.C13H10N4O2/c1-12(2)10-25-18(24)26-16(23)5-6-22-11-20-17(21-22)14-7-13(3)8-15(9-14)19-4;1-9-5-10(7-11(6-9)14-2)13-15-8-17(16-13)4-3-12(18)19/h5-9,11-12H,10H2,1-3H3;3-8H,1H3,(H,18,19)/b6-5-;4-3-
InChIKeySMEPXSJCVWQNBG-YCMZMBCZSA-N
MW608.62 g/mol
LogP5.97
Rot. Bonds8

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

(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 160874390) has the molecular formula C31H28N8O6 and a molecular weight of 608.62 g/mol. Its IUPAC name is (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID160874390
Molecular FormulaC31H28N8O6
Molecular Weight608.62 g/mol
Exact Mass608.21
IUPAC Name(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILES[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1
InChIInChI=1S/C18H18N4O4.C13H10N4O2/c1-12(2)10-25-18(24)26-16(23)5-6-22-11-20-17(21-22)14-7-13(3)8-15(9-14)19-4;1-9-5-10(7-11(6-9)14-2)13-15-8-17(16-13)4-3-12(18)19/h5-9,11-12H,10H2,1-3H3;3-8H,1H3,(H,18,19)/b6-5-;4-3-
InChIKeySMEPXSJCVWQNBG-YCMZMBCZSA-N
XLogP5.97
TPSA160.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

5-[3-isocyano-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole;propan-2-yl (Z)-3-iodoprop-2-enoate;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 157054078
lithium;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
CID 157124101
lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
CID 157140622
2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 157306008
(Z)-3-[3-[3-isocyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 157495285
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 158511778
lithium;fluoroform;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydroxide
CID 159626839
lithium;methane;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
CID 160781936
lithium;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
CID 163857140
lithium;(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;hydroxide
CID 163857141
2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89027460
(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 89027478

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;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 160874390) is (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is [C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.[C-]#[N+]c1cc(C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.
What is the InChIKey of (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is SMEPXSJCVWQNBG-YCMZMBCZSA-N. The full InChI is InChI=1S/C18H18N4O4.C13H10N4O2/c1-12(2)10-25-18(24)26-16(23)5-6-22-11-20-17(21-22)14-7-13(3)8-15(9-14)19-4;1-9-5-10(7-11(6-9)14-2)13-15-8-17(16-13)4-3-12(18)19/h5-9,11-12H,10H2,1-3H3;3-8H,1H3,(H,18,19)/b6-5-;4-3-.
What are the key properties of (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
(Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 608.62 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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;2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 160874390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).