prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

C11H8N4O2 — CID 3765349

IUPACprop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESC#CCOC(=O)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C11H8N4O2/c1-2-5-17-11(16)9-3-4-10(13-6-9)15-8-12-7-14-15/h1,3-4,6-8H,5H2
InChIKeyVDZNWEWJQUZBDT-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.45
Rot. Bonds3

About prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 3765349) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
PubChem CID3765349
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Nameprop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESC#CCOC(=O)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C11H8N4O2/c1-2-5-17-11(16)9-3-4-10(13-6-9)15-8-12-7-14-15/h1,3-4,6-8H,5H2
InChIKeyVDZNWEWJQUZBDT-UHFFFAOYSA-N
XLogP0.45
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 3765349) is prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is C#CCOC(=O)c1ccc(-n2cncn2)nc1.
What is the InChIKey of prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is VDZNWEWJQUZBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c1-2-5-17-11(16)9-3-4-10(13-6-9)15-8-12-7-14-15/h1,3-4,6-8H,5H2.
What are the key properties of prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 228.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 3765349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).