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

C20H21Cl2N3O — CID 15953418

IUPAC3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cccc(Cl)c1OCc1cccn2c(C3CCCCCC3)nnc12
InChIInChI=1S/C20H21Cl2N3O/c21-16-10-5-11-17(22)18(16)26-13-15-9-6-12-25-19(23-24-20(15)25)14-7-3-1-2-4-8-14/h5-6,9-12,14H,1-4,7-8,13H2
InChIKeyQALPQXNSSMECGN-UHFFFAOYSA-N
MW390.31 g/mol
LogP6.05
Rot. Bonds4

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

3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 15953418) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID15953418
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC Name3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cccc(Cl)c1OCc1cccn2c(C3CCCCCC3)nnc12
InChIInChI=1S/C20H21Cl2N3O/c21-16-10-5-11-17(22)18(16)26-13-15-9-6-12-25-19(23-24-20(15)25)14-7-3-1-2-4-8-14/h5-6,9-12,14H,1-4,7-8,13H2
InChIKeyQALPQXNSSMECGN-UHFFFAOYSA-N
XLogP6.05
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 15953418) is 3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine is Clc1cccc(Cl)c1OCc1cccn2c(C3CCCCCC3)nnc12.
What is the InChIKey of 3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is QALPQXNSSMECGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c21-16-10-5-11-17(22)18(16)26-13-15-9-6-12-25-19(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-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 390.31 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-8-[(2,6-dichlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 15953418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).