N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H30N6O2S — CID 5443957

About N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5443957) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 5443957
• Molecular Formula: C24H30N6O2S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(CC)c1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)cc1
• InChI: InChI=1S/C24H30N6O2S/c1-5-29(6-2)20-12-8-18(9-13-20)16-25-26-22(31)17-33-24-28-27-23(30(24)7-3)19-10-14-21(32-4)15-11-19/h8-16H,5-7,17H2,1-4H3,(H,26,31)/b25-16-
• InChIKey: YBCOVZUBCIPSTO-XYGWBWBKSA-N
• XLogP: 4.06
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', '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-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5443957) is N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)cc1.

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

The InChIKey is YBCOVZUBCIPSTO-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-5-29(6-2)20-12-8-18(9-13-20)16-25-26-22(31)17-33-24-28-27-23(30(24)7-3)19-10-14-21(32-4)15-11-19/h8-16H,5-7,17H2,1-4H3,(H,26,31)/b25-16-.

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

N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.61 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5443957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).