3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C19H31N5O3S — CID 43046072

About 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 43046072) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 43046072
• Molecular Formula: C19H31N5O3S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.21
• IUPAC Name: 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
• SMILES: NC(=O)CCc1nnc(SCC(=O)N2CCCCCCC2)n1CC1CCCO1
• InChI: InChI=1S/C19H31N5O3S/c20-16(25)8-9-17-21-22-19(24(17)13-15-7-6-12-27-15)28-14-18(26)23-10-4-2-1-3-5-11-23/h15H,1-14H2,(H2,20,25)
• InChIKey: IBNXQTMKDIZKEG-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 43046072) is 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCC(=O)N2CCCCCCC2)n1CC1CCCO1.

What is the InChIKey of 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The InChIKey is IBNXQTMKDIZKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c20-16(25)8-9-17-21-22-19(24(17)13-15-7-6-12-27-15)28-14-18(26)23-10-4-2-1-3-5-11-23/h15H,1-14H2,(H2,20,25).

What are the key properties of 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43046072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).