methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C13H13N5O2S — CID 115384814

About methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 115384814) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
• PubChem CID: 115384814
• Molecular Formula: C13H13N5O2S
• Molecular Weight: 303.35 g/mol
• Exact Mass: 303.08
• IUPAC Name: methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
• SMILES: COC(=O)c1ccc2nnc(-c3snnc3C(C)C)n2c1
• InChI: InChI=1S/C13H13N5O2S/c1-7(2)10-11(21-17-15-10)12-16-14-9-5-4-8(6-18(9)12)13(19)20-3/h4-7H,1-3H3
• InChIKey: PRZUZEGUBVGXFO-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 82.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.35
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?

The IUPAC name of methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 115384814) is methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1ccc2nnc(-c3snnc3C(C)C)n2c1.

What is the InChIKey of methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?

The InChIKey is PRZUZEGUBVGXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-7(2)10-11(21-17-15-10)12-16-14-9-5-4-8(6-18(9)12)13(19)20-3/h4-7H,1-3H3.

What are the key properties of methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?

methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 303.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-propan-2-ylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 115384814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).