8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C13H21N3S — CID 117152794

IUPAC8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1CCCn2c(CC3CCCSC3)nnc21
InChIInChI=1S/C13H21N3S/c1-10-4-2-6-16-12(14-15-13(10)16)8-11-5-3-7-17-9-11/h10-11H,2-9H2,1H3
InChIKeyNMOCGLAATCAKST-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.86
Rot. Bonds2

About 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 117152794) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID117152794
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1CCCn2c(CC3CCCSC3)nnc21
InChIInChI=1S/C13H21N3S/c1-10-4-2-6-16-12(14-15-13(10)16)8-11-5-3-7-17-9-11/h10-11H,2-9H2,1H3
InChIKeyNMOCGLAATCAKST-UHFFFAOYSA-N
XLogP2.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 117152794) is 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is CC1CCCn2c(CC3CCCSC3)nnc21.
What is the InChIKey of 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is NMOCGLAATCAKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-10-4-2-6-16-12(14-15-13(10)16)8-11-5-3-7-17-9-11/h10-11H,2-9H2,1H3.
What are the key properties of 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 251.40 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(thian-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 117152794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).