[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate

C13H14F3N3O2S — CID 123984864

IUPAC[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate
SMILESCS(=O)OCc1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c1-22(20)21-7-9-4-5-19-10(6-8-2-3-8)17-18-12(19)11(9)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyYHZXXZVRYFIMHW-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.51
Rot. Bonds5

About [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate

[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate (PubChem CID 123984864) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate.

Molecular Properties

Compound Name[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate
PubChem CID123984864
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate
SMILESCS(=O)OCc1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c1-22(20)21-7-9-4-5-19-10(6-8-2-3-8)17-18-12(19)11(9)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyYHZXXZVRYFIMHW-UHFFFAOYSA-N
XLogP2.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate?
The IUPAC name of [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate (CID 123984864) is [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate.
What is the SMILES notation for [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate?
The canonical SMILES for [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate is CS(=O)OCc1ccn2c(CC3CC3)nnc2c1C(F)(F)F.
What is the InChIKey of [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate?
The InChIKey is YHZXXZVRYFIMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-22(20)21-7-9-4-5-19-10(6-8-2-3-8)17-18-12(19)11(9)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate?
[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate has a molecular weight of 333.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfinate is sourced from PubChem (CID 123984864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).