N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C21H26N4O3S — CID 83274475

About N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83274475) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 83274475
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: COCCn1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1C(C)C
• InChI: InChI=1S/C21H26N4O3S/c1-15(2)19-23-24-21(25(19)10-12-27-3)29-14-16-7-4-5-9-18(16)20(26)22-13-17-8-6-11-28-17/h4-9,11,15H,10,12-14H2,1-3H3,(H,22,26)
• InChIKey: GCOWTNVEYBWJTG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83274475) is N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COCCn1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1C(C)C.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The InChIKey is GCOWTNVEYBWJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15(2)19-23-24-21(25(19)10-12-27-3)29-14-16-7-4-5-9-18(16)20(26)22-13-17-8-6-11-28-17/h4-9,11,15H,10,12-14H2,1-3H3,(H,22,26).

What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 414.53 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83274475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).