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

C13H14F3N3O3S — CID 86667989

IUPAC[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3S/c1-23(20,21)22-7-9-4-5-19-10(6-8-2-3-8)17-18-12(19)11(9)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyGECHSQIIOUWDBI-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.18
Rot. Bonds5

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

[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate (PubChem CID 86667989) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate
PubChem CID86667989
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3S/c1-23(20,21)22-7-9-4-5-19-10(6-8-2-3-8)17-18-12(19)11(9)13(14,15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyGECHSQIIOUWDBI-UHFFFAOYSA-N
XLogP2.18
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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 methanesulfonate?
The IUPAC name of [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate (CID 86667989) is [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate?
The canonical SMILES for [3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate is CS(=O)(=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 methanesulfonate?
The InChIKey is GECHSQIIOUWDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-23(20,21)22-7-9-4-5-19-10(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 methanesulfonate?
[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl methanesulfonate has a molecular weight of 349.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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 methanesulfonate is sourced from PubChem (CID 86667989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).