N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H32N6O3S — CID 135528388

About N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135528388) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135528388
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)c(O)c1
• InChI: InChI=1S/C29H32N6O3S/c1-5-34(6-2)24-14-9-22(26(36)17-24)18-30-31-27(37)19-39-29-33-32-28(21-10-15-25(38-4)16-11-21)35(29)23-12-7-20(3)8-13-23/h7-18,36H,5-6,19H2,1-4H3,(H,31,37)/b30-18+
• InChIKey: QTDBKHGTXHSVPK-UXHLAJHPSA-N
• XLogP: 5.05
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135528388) is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)c(O)c1.

What is the InChIKey of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QTDBKHGTXHSVPK-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-5-34(6-2)24-14-9-22(26(36)17-24)18-30-31-27(37)19-39-29-33-32-28(21-10-15-25(38-4)16-11-21)35(29)23-12-7-20(3)8-13-23/h7-18,36H,5-6,19H2,1-4H3,(H,31,37)/b30-18+.

What are the key properties of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 544.68 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135528388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).