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

C20H21Cl2N3O2S — CID 15953420

IUPAC3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(Cc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H21Cl2N3O2S/c21-16-10-5-11-17(22)18(16)28(26,27)13-15-9-6-12-25-19(23-24-20(15)25)14-7-3-1-2-4-8-14/h5-6,9-12,14H,1-4,7-8,13H2
InChIKeyDSRHBRALKDZPOG-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.45
Rot. Bonds4

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

3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 15953420) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID15953420
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(Cc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H21Cl2N3O2S/c21-16-10-5-11-17(22)18(16)28(26,27)13-15-9-6-12-25-19(23-24-20(15)25)14-7-3-1-2-4-8-14/h5-6,9-12,14H,1-4,7-8,13H2
InChIKeyDSRHBRALKDZPOG-UHFFFAOYSA-N
XLogP5.45
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 15953420) is 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine is O=S(=O)(Cc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DSRHBRALKDZPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c21-16-10-5-11-17(22)18(16)28(26,27)13-15-9-6-12-25-19(23-24-20(15)25)14-7-3-1-2-4-8-14/h5-6,9-12,14H,1-4,7-8,13H2.
What are the key properties of 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 438.38 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-8-[(2,6-dichlorophenyl)sulfonylmethyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 15953420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).