2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide

C21H24ClN5O3S — CID 17483371

About 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide

2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide (PubChem CID 17483371) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 17483371
• Molecular Formula: C21H24ClN5O3S
• Molecular Weight: 461.98 g/mol
• Exact Mass: 461.13
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide
• SMILES: CCN(CC(=O)Nc1ccc(OC)cc1)Cn1[nH]c(-c2cc(Cl)ccc2OC)nc1=S
• InChI: InChI=1S/C21H24ClN5O3S/c1-4-26(12-19(28)23-15-6-8-16(29-2)9-7-15)13-27-21(31)24-20(25-27)17-11-14(22)5-10-18(17)30-3/h5-11H,4,12-13H2,1-3H3,(H,23,28)(H,24,25,31)
• InChIKey: KKNAUSXAFZSKLS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 84.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.98
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide (CID 17483371) is 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide is CCN(CC(=O)Nc1ccc(OC)cc1)Cn1[nH]c(-c2cc(Cl)ccc2OC)nc1=S.

What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide?

The InChIKey is KKNAUSXAFZSKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-4-26(12-19(28)23-15-6-8-16(29-2)9-7-15)13-27-21(31)24-20(25-27)17-11-14(22)5-10-18(17)30-3/h5-11H,4,12-13H2,1-3H3,(H,23,28)(H,24,25,31).

What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide?

2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 461.98 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 17483371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).