3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C18H23N5O3S — CID 31045290

About 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 31045290) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 31045290
• Molecular Formula: C18H23N5O3S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.15
• IUPAC Name: 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
• SMILES: C=CCN(CC=C)C(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1
• InChI: InChI=1S/C18H23N5O3S/c1-3-9-22(10-4-2)17(25)13-27-18-21-20-16(8-7-15(19)24)23(18)12-14-6-5-11-26-14/h3-6,11H,1-2,7-10,12-13H2,(H2,19,24)
• InChIKey: ZCHKILGRVDGNRC-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 31045290) is 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is C=CCN(CC=C)C(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1.

What is the InChIKey of 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

The InChIKey is ZCHKILGRVDGNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-3-9-22(10-4-2)17(25)13-27-18-21-20-16(8-7-15(19)24)23(18)12-14-6-5-11-26-14/h3-6,11H,1-2,7-10,12-13H2,(H2,19,24).

What are the key properties of 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?

3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 389.48 g/mol, XLogP of 1.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 31045290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).