3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C21H25N5O3S — CID 30284166

About 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 30284166) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 30284166
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
• SMILES: CC(C)N(C(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1)c1ccccc1
• InChI: InChI=1S/C21H25N5O3S/c1-15(2)26(16-7-4-3-5-8-16)20(28)14-30-21-24-23-19(11-10-18(22)27)25(21)13-17-9-6-12-29-17/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,22,27)
• InChIKey: ZVIGZYMBZGFHTO-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 30284166) is 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is CC(C)N(C(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1)c1ccccc1.

What is the InChIKey of 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?

The InChIKey is ZVIGZYMBZGFHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15(2)26(16-7-4-3-5-8-16)20(28)14-30-21-24-23-19(11-10-18(22)27)25(21)13-17-9-6-12-29-17/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,22,27).

What are the key properties of 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?

3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 427.53 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 30284166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).