3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine

C19H19Cl2N3S — CID 15953467

IUPAC3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cccc(Cl)c1SCc1cccn2c(C3CCCCC3)nnc12
InChIInChI=1S/C19H19Cl2N3S/c20-15-9-4-10-16(21)17(15)25-12-14-8-5-11-24-18(22-23-19(14)24)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2
InChIKeyXWXSJRURIQBJPT-UHFFFAOYSA-N
MW392.36 g/mol
LogP6.38
Rot. Bonds4

About 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine

3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 15953467) has the molecular formula C19H19Cl2N3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID15953467
Molecular FormulaC19H19Cl2N3S
Molecular Weight392.36 g/mol
Exact Mass391.07
IUPAC Name3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cccc(Cl)c1SCc1cccn2c(C3CCCCC3)nnc12
InChIInChI=1S/C19H19Cl2N3S/c20-15-9-4-10-16(21)17(15)25-12-14-8-5-11-24-18(22-23-19(14)24)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2
InChIKeyXWXSJRURIQBJPT-UHFFFAOYSA-N
XLogP6.38
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 15953467) is 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine is Clc1cccc(Cl)c1SCc1cccn2c(C3CCCCC3)nnc12.
What is the InChIKey of 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is XWXSJRURIQBJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3S/c20-15-9-4-10-16(21)17(15)25-12-14-8-5-11-24-18(22-23-19(14)24)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2.
What are the key properties of 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 392.36 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-8-[(2,6-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 15953467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).