[3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol

C13H21N3OS — CID 117148021

IUPAC[3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
SMILESOCC1CCc2nnc(CC3CCSCC3)n2C1
InChIInChI=1S/C13H21N3OS/c17-9-11-1-2-12-14-15-13(16(12)8-11)7-10-3-5-18-6-4-10/h10-11,17H,1-9H2
InChIKeyNIHQHONRYDNZSM-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.52
Rot. Bonds3

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

[3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol (PubChem CID 117148021) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol.

Molecular Properties

Compound Name[3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
PubChem CID117148021
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name[3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
SMILESOCC1CCc2nnc(CC3CCSCC3)n2C1
InChIInChI=1S/C13H21N3OS/c17-9-11-1-2-12-14-15-13(16(12)8-11)7-10-3-5-18-6-4-10/h10-11,17H,1-9H2
InChIKeyNIHQHONRYDNZSM-UHFFFAOYSA-N
XLogP1.52
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The IUPAC name of [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol (CID 117148021) is [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol.
What is the SMILES notation for [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The canonical SMILES for [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol is OCC1CCc2nnc(CC3CCSCC3)n2C1.
What is the InChIKey of [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
The InChIKey is NIHQHONRYDNZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c17-9-11-1-2-12-14-15-13(16(12)8-11)7-10-3-5-18-6-4-10/h10-11,17H,1-9H2.
What are the key properties of [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol?
[3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol has a molecular weight of 267.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(thian-4-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol is sourced from PubChem (CID 117148021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).