[3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

C12H16N4S — CID 117138239

IUPAC[3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESNCc1ccc2nnc(C3CCCSC3)n2c1
InChIInChI=1S/C12H16N4S/c13-6-9-3-4-11-14-15-12(16(11)7-9)10-2-1-5-17-8-10/h3-4,7,10H,1-2,5-6,8,13H2
InChIKeyQXTNUYCEMKDPHG-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.80
Rot. Bonds2

About [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

[3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (PubChem CID 117138239) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.

Molecular Properties

Compound Name[3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
PubChem CID117138239
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name[3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESNCc1ccc2nnc(C3CCCSC3)n2c1
InChIInChI=1S/C12H16N4S/c13-6-9-3-4-11-14-15-12(16(11)7-9)10-2-1-5-17-8-10/h3-4,7,10H,1-2,5-6,8,13H2
InChIKeyQXTNUYCEMKDPHG-UHFFFAOYSA-N
XLogP1.80
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
CID 83866625
6-bromo-3-(thiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138737
[3-(thiolan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 117138281
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propan-2-one
CID 83893633
6-chloro-3-(thian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138805
[3-methyl-2-(thiolan-3-yl)benzimidazol-5-yl]methanamine
CID 104712857
[1-cyclopropyl-2-(thiolan-3-yl)benzimidazol-5-yl]methanamine
CID 65037708
8-methyl-3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117146448
[3-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 117138284
[2-(thiolan-3-ylmethyl)imidazo[1,2-a]pyridin-6-yl]methanamine
CID 117129046
[3-(thiolan-3-yl)imidazo[1,5-a]pyridin-7-yl]methanamine
CID 117143199
[2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanamine
CID 117128913

Frequently Asked Questions

What is the IUPAC name of [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The IUPAC name of [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (CID 117138239) is [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.
What is the SMILES notation for [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The canonical SMILES for [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is NCc1ccc2nnc(C3CCCSC3)n2c1.
What is the InChIKey of [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The InChIKey is QXTNUYCEMKDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c13-6-9-3-4-11-14-15-12(16(11)7-9)10-2-1-5-17-8-10/h3-4,7,10H,1-2,5-6,8,13H2.
What are the key properties of [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
[3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine has a molecular weight of 248.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(thian-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is sourced from PubChem (CID 117138239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).