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

C29H26N8O4 — CID 160570208

About (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (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;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 160570208) has the molecular formula C29H26N8O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (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;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 160570208
• Molecular Formula: C29H26N8O4
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.21
• IUPAC Name: (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (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(C)C)n2)c1
• InChI: InChI=1S/C16H16N4O2.C13H10N4O2/c1-11(2)22-15(21)5-6-20-10-18-16(19-20)13-7-12(3)8-14(9-13)17-4;1-9-5-10(7-11(6-9)14-2)13-15-8-17(16-13)4-3-12(18)19/h5-11H,1-3H3;3-8H,1H3,(H,18,19)/b6-5-;4-3-
• InChIKey: RALHPHHCXCMYAK-YCMZMBCZSA-N
• XLogP: 5.59
• TPSA: 133.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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;propan-2-yl (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;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 160570208) is (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (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;propan-2-yl (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;propan-2-yl (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(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;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is RALHPHHCXCMYAK-YCMZMBCZSA-N. The full InChI is InChI=1S/C16H16N4O2.C13H10N4O2/c1-11(2)22-15(21)5-6-20-10-18-16(19-20)13-7-12(3)8-14(9-13)17-4;1-9-5-10(7-11(6-9)14-2)13-15-8-17(16-13)4-3-12(18)19/h5-11H,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;propan-2-yl (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;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 550.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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;propan-2-yl (Z)-3-[3-(3-isocyano-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 160570208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).