6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine

C18H17N5O2S — CID 118711412

IUPAC6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3c2)c1
InChIInChI=1S/C18H17N5O2S/c1-22-10-12(9-19-22)18-21-20-17-7-5-14(11-23(17)18)26-16-8-13(24-2)4-6-15(16)25-3/h4-11H,1-3H3
InChIKeyAKDXVPDKFZGYBR-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.30
Rot. Bonds5

About 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine

6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 118711412) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID118711412
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3c2)c1
InChIInChI=1S/C18H17N5O2S/c1-22-10-12(9-19-22)18-21-20-17-7-5-14(11-23(17)18)26-16-8-13(24-2)4-6-15(16)25-3/h4-11H,1-3H3
InChIKeyAKDXVPDKFZGYBR-UHFFFAOYSA-N
XLogP3.30
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine (CID 118711412) is 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine is COc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3c2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is AKDXVPDKFZGYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-22-10-12(9-19-22)18-21-20-17-7-5-14(11-23(17)18)26-16-8-13(24-2)4-6-15(16)25-3/h4-11H,1-3H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 367.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 118711412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).