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

C18H18N4O4 — CID 89027460

IUPAC2-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)OC(=O)OCC(C)C)n2)c1
InChIInChI=1S/C18H18N4O4/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/h5-9,11-12H,10H2,1-3H3/b6-5-
InChIKeyCBJLZZYGVUMUEM-WAYWQWQTSA-N
MW354.37 g/mol
LogP3.61
Rot. Bonds5

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

2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 89027460) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID89027460
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-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)OC(=O)OCC(C)C)n2)c1
InChIInChI=1S/C18H18N4O4/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/h5-9,11-12H,10H2,1-3H3/b6-5-
InChIKeyCBJLZZYGVUMUEM-WAYWQWQTSA-N
XLogP3.61
TPSA87.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

ethyl (Z)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589764
propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589765
propan-2-yl (Z)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386289
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706
propan-2-yl (Z)-3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503754
propan-2-yl (E)-3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996389
Propan-2-yl 3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996391
propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997041
Propan-2-yl 3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997043
propan-2-yl (Z)-3-[3-[3-(ethylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 68247107
Propan-2-yl 3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 76806663

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 89027460) is 2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 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)OC(=O)OCC(C)C)n2)c1.
What is the InChIKey of 2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is CBJLZZYGVUMUEM-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H18N4O4/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/h5-9,11-12H,10H2,1-3H3/b6-5-.
What are the key properties of 2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 354.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 89027460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).