3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one

C14H10N6OS — CID 2622858

IUPAC3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc2ccccn12
InChIInChI=1S/C14H10N6OS/c21-13-10-5-1-2-6-11(10)15-18-20(13)9-22-14-17-16-12-7-3-4-8-19(12)14/h1-8H,9H2
InChIKeyCLIFAHZNOJWFSV-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.58
Rot. Bonds3

About 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one

3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one (PubChem CID 2622858) has the molecular formula C14H10N6OS and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
PubChem CID2622858
Molecular FormulaC14H10N6OS
Molecular Weight310.34 g/mol
Exact Mass310.06
IUPAC Name3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc2ccccn12
InChIInChI=1S/C14H10N6OS/c21-13-10-5-1-2-6-11(10)15-18-20(13)9-22-14-17-16-12-7-3-4-8-19(12)14/h1-8H,9H2
InChIKeyCLIFAHZNOJWFSV-UHFFFAOYSA-N
XLogP1.58
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one (CID 2622858) is 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nnc2ccccn12.
What is the InChIKey of 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is CLIFAHZNOJWFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6OS/c21-13-10-5-1-2-6-11(10)15-18-20(13)9-22-14-17-16-12-7-3-4-8-19(12)14/h1-8H,9H2.
What are the key properties of 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 310.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2622858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).