1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide

C14H14N4O5S — CID 71030018

About 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide (PubChem CID 71030018) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 71030018
• Molecular Formula: C14H14N4O5S
• Molecular Weight: 350.36 g/mol
• Exact Mass: 350.07
• IUPAC Name: 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide
• SMILES: NC(=O)c1nc(C#Cc2ccsc2)n([C@@H]2O[C@H](CO)C(O)C2O)n1
• InChI: InChI=1S/C14H14N4O5S/c15-12(22)13-16-9(2-1-7-3-4-24-6-7)18(17-13)14-11(21)10(20)8(5-19)23-14/h3-4,6,8,10-11,14,19-21H,5H2,(H2,15,22)/t8-,10?,11?,14-/m1/s1
• InChIKey: HIBVLSPZCDMIHI-BUTJNPDOSA-N
• XLogP: -1.55
• TPSA: 143.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.36
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide (CID 71030018) is 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(C#Cc2ccsc2)n([C@@H]2O[C@H](CO)C(O)C2O)n1.

What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is HIBVLSPZCDMIHI-BUTJNPDOSA-N. The full InChI is InChI=1S/C14H14N4O5S/c15-12(22)13-16-9(2-1-7-3-4-24-6-7)18(17-13)14-11(21)10(20)8(5-19)23-14/h3-4,6,8,10-11,14,19-21H,5H2,(H2,15,22)/t8-,10?,11?,14-/m1/s1.

What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide?

1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 350.36 g/mol, XLogP of -1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71030018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).