5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline

C21H22N6S — CID 16584668

IUPAC5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESc1ccc2c(c1)nc(SCCN1CCCCC1)n1nc(-c3ccncc3)nc21
InChIInChI=1S/C21H22N6S/c1-4-12-26(13-5-1)14-15-28-21-23-18-7-3-2-6-17(18)20-24-19(25-27(20)21)16-8-10-22-11-9-16/h2-3,6-11H,1,4-5,12-15H2
InChIKeyJGEQKJIUAXCQMV-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.92
Rot. Bonds5

About 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline

5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 16584668) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID16584668
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESc1ccc2c(c1)nc(SCCN1CCCCC1)n1nc(-c3ccncc3)nc21
InChIInChI=1S/C21H22N6S/c1-4-12-26(13-5-1)14-15-28-21-23-18-7-3-2-6-17(18)20-24-19(25-27(20)21)16-8-10-22-11-9-16/h2-3,6-11H,1,4-5,12-15H2
InChIKeyJGEQKJIUAXCQMV-UHFFFAOYSA-N
XLogP3.92
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline (CID 16584668) is 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline is c1ccc2c(c1)nc(SCCN1CCCCC1)n1nc(-c3ccncc3)nc21.
What is the InChIKey of 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is JGEQKJIUAXCQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c1-4-12-26(13-5-1)14-15-28-21-23-18-7-3-2-6-17(18)20-24-19(25-27(20)21)16-8-10-22-11-9-16/h2-3,6-11H,1,4-5,12-15H2.
What are the key properties of 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline?
5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 390.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 16584668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).