N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C23H25N5O3S — CID 46580821

About N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 46580821) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 46580821
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CC(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)cc1
• InChI: InChI=1S/C23H25N5O3S/c1-14(15-5-9-18(10-6-15)25-22(30)17-3-4-17)24-20(29)13-28-21(26-27-23(28)32)16-7-11-19(31-2)12-8-16/h5-12,14,17H,3-4,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,32)
• InChIKey: ZGAGAYPKDLYEDY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 46580821) is N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)cc1.

What is the InChIKey of N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?

The InChIKey is ZGAGAYPKDLYEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-14(15-5-9-18(10-6-15)25-22(30)17-3-4-17)24-20(29)13-28-21(26-27-23(28)32)16-7-11-19(31-2)12-8-16/h5-12,14,17H,3-4,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,32).

What are the key properties of N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?

N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46580821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).