8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine

C12H14ClN3S — CID 117146698

IUPAC8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cccn2c(CC3CCCCS3)nnc12
InChIInChI=1S/C12H14ClN3S/c13-10-5-3-6-16-11(14-15-12(10)16)8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2
InChIKeyDKUQQBSSSAXGLH-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.21
Rot. Bonds2

About 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 117146698) has the molecular formula C12H14ClN3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID117146698
Molecular FormulaC12H14ClN3S
Molecular Weight267.78 g/mol
Exact Mass267.06
IUPAC Name8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cccn2c(CC3CCCCS3)nnc12
InChIInChI=1S/C12H14ClN3S/c13-10-5-3-6-16-11(14-15-12(10)16)8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2
InChIKeyDKUQQBSSSAXGLH-UHFFFAOYSA-N
XLogP3.21
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 117146698) is 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine is Clc1cccn2c(CC3CCCCS3)nnc12.
What is the InChIKey of 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DKUQQBSSSAXGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c13-10-5-3-6-16-11(14-15-12(10)16)8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2.
What are the key properties of 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 267.78 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(thian-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 117146698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).