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

C28H29ClN6O3S — CID 135487278

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

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 135487278) has the molecular formula C28H29ClN6O3S and a molecular weight of 565.10 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
• PubChem CID: 135487278
• Molecular Formula: C28H29ClN6O3S
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
• SMILES: CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)c(O)c1
• InChI: InChI=1S/C28H29ClN6O3S/c1-4-34(5-2)23-11-6-20(25(36)16-23)17-30-31-26(37)18-39-28-33-32-27(19-7-14-24(38-3)15-8-19)35(28)22-12-9-21(29)10-13-22/h6-17,36H,4-5,18H2,1-3H3,(H,31,37)/b30-17+
• InChIKey: ZOGIMHGAMNLNLP-OCSSWDANSA-N
• XLogP: 5.39
• 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	565.10
LogP ≤ 5	5.39
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 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (CID 135487278) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

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

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

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

The InChIKey is ZOGIMHGAMNLNLP-OCSSWDANSA-N. The full InChI is InChI=1S/C28H29ClN6O3S/c1-4-34(5-2)23-11-6-20(25(36)16-23)17-30-31-26(37)18-39-28-33-32-27(19-7-14-24(38-3)15-8-19)35(28)22-12-9-21(29)10-13-22/h6-17,36H,4-5,18H2,1-3H3,(H,31,37)/b30-17+.

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

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 565.10 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 135487278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).