N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H19N5O3S — CID 46416250

About N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 46416250) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 46416250
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1
• InChI: InChI=1S/C21H19N5O3S/c1-28-15-7-4-12(5-8-15)19-24-25-21(30)26(19)11-18(27)22-14-6-9-17-16(10-14)23-20(29-17)13-2-3-13/h4-10,13H,2-3,11H2,1H3,(H,22,27)(H,25,30)
• InChIKey: SRRBXXNWEXWMTQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	4.27
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 N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 46416250) is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

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

The canonical SMILES for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1.

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

The InChIKey is SRRBXXNWEXWMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-28-15-7-4-12(5-8-15)19-24-25-21(30)26(19)11-18(27)22-14-6-9-17-16(10-14)23-20(29-17)13-2-3-13/h4-10,13H,2-3,11H2,1H3,(H,22,27)(H,25,30).

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

N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 46416250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).