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

C21H23Cl2N3O — CID 15953421

IUPAC3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cccc(Cl)c1COCc1cccn2c(C3CCCCCC3)nnc12
InChIInChI=1S/C21H23Cl2N3O/c22-18-10-5-11-19(23)17(18)14-27-13-16-9-6-12-26-20(24-25-21(16)26)15-7-3-1-2-4-8-15/h5-6,9-12,15H,1-4,7-8,13-14H2
InChIKeyAGNBBQXIFJWIMQ-UHFFFAOYSA-N
MW404.34 g/mol
LogP6.19
Rot. Bonds5

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

3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 15953421) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID15953421
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cccc(Cl)c1COCc1cccn2c(C3CCCCCC3)nnc12
InChIInChI=1S/C21H23Cl2N3O/c22-18-10-5-11-19(23)17(18)14-27-13-16-9-6-12-26-20(24-25-21(16)26)15-7-3-1-2-4-8-15/h5-6,9-12,15H,1-4,7-8,13-14H2
InChIKeyAGNBBQXIFJWIMQ-UHFFFAOYSA-N
XLogP6.19
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 56.19
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-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 15953421) is 3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine is Clc1cccc(Cl)c1COCc1cccn2c(C3CCCCCC3)nnc12.
What is the InChIKey of 3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is AGNBBQXIFJWIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c22-18-10-5-11-19(23)17(18)14-27-13-16-9-6-12-26-20(24-25-21(16)26)15-7-3-1-2-4-8-15/h5-6,9-12,15H,1-4,7-8,13-14H2.
What are the key properties of 3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-cycloheptyl-8-[(2,6-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 404.34 g/mol, XLogP of 6.19, 5 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-dichlorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 15953421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).