N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide

C17H16N10O3S — CID 171653844

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 171653844) has the molecular formula C17H16N10O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 171653844
• Molecular Formula: C17H16N10O3S
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.11
• IUPAC Name: N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: Cc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2O)c1CSc1nncn1C
• InChI: InChI=1S/C17H16N10O3S/c1-10-15(24-30-23-10)27-12(8-31-17-22-19-9-26(17)2)14(20-25-27)16(29)21-18-7-11-5-3-4-6-13(11)28/h3-7,9,28H,8H2,1-2H3,(H,21,29)/b18-7+
• InChIKey: ITBJMAJHUOAEPF-CNHKJKLMSA-N
• XLogP: 0.85
• TPSA: 162.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (CID 171653844) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is Cc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2O)c1CSc1nncn1C.

What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

The InChIKey is ITBJMAJHUOAEPF-CNHKJKLMSA-N. The full InChI is InChI=1S/C17H16N10O3S/c1-10-15(24-30-23-10)27-12(8-31-17-22-19-9-26(17)2)14(20-25-27)16(29)21-18-7-11-5-3-4-6-13(11)28/h3-7,9,28H,8H2,1-2H3,(H,21,29)/b18-7+.

What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methyl-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 171653844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).