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

C17H15N5O2S — CID 8580623

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

2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide (PubChem CID 8580623) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
• PubChem CID: 8580623
• Molecular Formula: C17H15N5O2S
• Molecular Weight: 353.41 g/mol
• Exact Mass: 353.09
• IUPAC Name: 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1
• InChI: InChI=1S/C17H15N5O2S/c1-2-7-19-15(23)12-25-17-21-20-16(13-5-3-8-18-10-13)22(17)11-14-6-4-9-24-14/h1,3-6,8-10H,7,11-12H2,(H,19,23)
• InChIKey: NNPHIXASUAQCDD-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.41
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide (CID 8580623) is 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide.

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

The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1.

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

The InChIKey is NNPHIXASUAQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-2-7-19-15(23)12-25-17-21-20-16(13-5-3-8-18-10-13)22(17)11-14-6-4-9-24-14/h1,3-6,8-10H,7,11-12H2,(H,19,23).

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

2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide has a molecular weight of 353.41 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 8580623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).