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

C13H17N3S — CID 172905900

IUPAC3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccn2c(SCC3CCCCC3)nnc2c1
InChIInChI=1S/C13H17N3S/c1-2-6-11(7-3-1)10-17-13-15-14-12-8-4-5-9-16(12)13/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyWVHQCPXHFDRSAF-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.40
Rot. Bonds3

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

3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 172905900) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID172905900
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccn2c(SCC3CCCCC3)nnc2c1
InChIInChI=1S/C13H17N3S/c1-2-6-11(7-3-1)10-17-13-15-14-12-8-4-5-9-16(12)13/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyWVHQCPXHFDRSAF-UHFFFAOYSA-N
XLogP3.40
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 172905900) is 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine is c1ccn2c(SCC3CCCCC3)nnc2c1.
What is the InChIKey of 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is WVHQCPXHFDRSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-6-11(7-3-1)10-17-13-15-14-12-8-4-5-9-16(12)13/h4-5,8-9,11H,1-3,6-7,10H2.
What are the key properties of 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 247.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 172905900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).