2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine

C12H15N3S — CID 117129952

IUPAC2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESc1ccn2nc(CC3CCCCS3)nc2c1
InChIInChI=1S/C12H15N3S/c1-3-7-15-12(6-1)13-11(14-15)9-10-5-2-4-8-16-10/h1,3,6-7,10H,2,4-5,8-9H2
InChIKeyVHDGXWYQPKNCJQ-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.56
Rot. Bonds2

About 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine

2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 117129952) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID117129952
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESc1ccn2nc(CC3CCCCS3)nc2c1
InChIInChI=1S/C12H15N3S/c1-3-7-15-12(6-1)13-11(14-15)9-10-5-2-4-8-16-10/h1,3,6-7,10H,2,4-5,8-9H2
InChIKeyVHDGXWYQPKNCJQ-UHFFFAOYSA-N
XLogP2.56
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine (CID 117129952) is 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine is c1ccn2nc(CC3CCCCS3)nc2c1.
What is the InChIKey of 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is VHDGXWYQPKNCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-7-15-12(6-1)13-11(14-15)9-10-5-2-4-8-16-10/h1,3,6-7,10H,2,4-5,8-9H2.
What are the key properties of 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine?
2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 233.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 117129952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).