3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine

C20H21Cl2N3S — CID 56666351

IUPAC3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cc(Cl)cc(SCc2cccn3c(C4CCCCCC4)nnc23)c1
InChIInChI=1S/C20H21Cl2N3S/c21-16-10-17(22)12-18(11-16)26-13-15-8-5-9-25-19(23-24-20(15)25)14-6-3-1-2-4-7-14/h5,8-12,14H,1-4,6-7,13H2
InChIKeyFSLSKQPWANDMQW-UHFFFAOYSA-N
MW406.38 g/mol
LogP6.77
Rot. Bonds4

About 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine

3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 56666351) has the molecular formula C20H21Cl2N3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID56666351
Molecular FormulaC20H21Cl2N3S
Molecular Weight406.38 g/mol
Exact Mass405.08
IUPAC Name3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1cc(Cl)cc(SCc2cccn3c(C4CCCCCC4)nnc23)c1
InChIInChI=1S/C20H21Cl2N3S/c21-16-10-17(22)12-18(11-16)26-13-15-8-5-9-25-19(23-24-20(15)25)14-6-3-1-2-4-7-14/h5,8-12,14H,1-4,6-7,13H2
InChIKeyFSLSKQPWANDMQW-UHFFFAOYSA-N
XLogP6.77
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 56666351) is 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine is Clc1cc(Cl)cc(SCc2cccn3c(C4CCCCCC4)nnc23)c1.
What is the InChIKey of 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is FSLSKQPWANDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3S/c21-16-10-17(22)12-18(11-16)26-13-15-8-5-9-25-19(23-24-20(15)25)14-6-3-1-2-4-7-14/h5,8-12,14H,1-4,6-7,13H2.
What are the key properties of 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 406.38 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-8-[(3,5-dichlorophenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 56666351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).