N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H20N6O3S — CID 42973247

About N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42973247) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 42973247
• Molecular Formula: C18H20N6O3S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.13
• IUPAC Name: N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CCNC(=O)NC(=O)C(C)Sc1nnc(-c2cccnc2)n1Cc1ccco1
• InChI: InChI=1S/C18H20N6O3S/c1-3-20-17(26)21-16(25)12(2)28-18-23-22-15(13-6-4-8-19-10-13)24(18)11-14-7-5-9-27-14/h4-10,12H,3,11H2,1-2H3,(H2,20,21,25,26)
• InChIKey: XDJNQJPXTUODKI-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42973247) is N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCNC(=O)NC(=O)C(C)Sc1nnc(-c2cccnc2)n1Cc1ccco1.

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

The InChIKey is XDJNQJPXTUODKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-3-20-17(26)21-16(25)12(2)28-18-23-22-15(13-6-4-8-19-10-13)24(18)11-14-7-5-9-27-14/h4-10,12H,3,11H2,1-2H3,(H2,20,21,25,26).

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

N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 400.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42973247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).