N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H22F2N4O3S — CID 27883682

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 27883682) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 27883682
• Molecular Formula: C21H22F2N4O3S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.14
• IUPAC Name: N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: COc1cc(CCNC(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)ccc1OC(F)F
• InChI: InChI=1S/C21H22F2N4O3S/c1-13-3-6-15(7-4-13)19-25-26-21(31)27(19)12-18(28)24-10-9-14-5-8-16(30-20(22)23)17(11-14)29-2/h3-8,11,20H,9-10,12H2,1-2H3,(H,24,28)(H,26,31)
• InChIKey: RRWTXKNDRINXAR-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
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-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 27883682) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

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

The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1cc(CCNC(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)ccc1OC(F)F.

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

The InChIKey is RRWTXKNDRINXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-13-3-6-15(7-4-13)19-25-26-21(31)27(19)12-18(28)24-10-9-14-5-8-16(30-20(22)23)17(11-14)29-2/h3-8,11,20H,9-10,12H2,1-2H3,(H,24,28)(H,26,31).

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

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 27883682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).