3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine

C11H13N3S — CID 117138801

IUPAC3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccn2c(C3CCSCC3)nnc2c1
InChIInChI=1S/C11H13N3S/c1-2-6-14-10(3-1)12-13-11(14)9-4-7-15-8-5-9/h1-3,6,9H,4-5,7-8H2
InChIKeyTVFMJUZYLXHNDQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.34
Rot. Bonds1

About 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine

3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 117138801) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID117138801
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccn2c(C3CCSCC3)nnc2c1
InChIInChI=1S/C11H13N3S/c1-2-6-14-10(3-1)12-13-11(14)9-4-7-15-8-5-9/h1-3,6,9H,4-5,7-8H2
InChIKeyTVFMJUZYLXHNDQ-UHFFFAOYSA-N
XLogP2.34
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine (CID 117138801) is 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine is c1ccn2c(C3CCSCC3)nnc2c1.
What is the InChIKey of 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is TVFMJUZYLXHNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-6-14-10(3-1)12-13-11(14)9-4-7-15-8-5-9/h1-3,6,9H,4-5,7-8H2.
What are the key properties of 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 219.31 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 117138801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).