5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline

C21H22N6S — CID 16585517

IUPAC5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESc1cncc(-c2nc3c4ccccc4nc(SCCN4CCCCC4)n3n2)c1
InChIInChI=1S/C21H22N6S/c1-4-11-26(12-5-1)13-14-28-21-23-18-9-3-2-8-17(18)20-24-19(25-27(20)21)16-7-6-10-22-15-16/h2-3,6-10,15H,1,4-5,11-14H2
InChIKeyMBVJCLUUEGZJEQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.92
Rot. Bonds5

About 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline

5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 16585517) 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-3-yl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID16585517
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESc1cncc(-c2nc3c4ccccc4nc(SCCN4CCCCC4)n3n2)c1
InChIInChI=1S/C21H22N6S/c1-4-11-26(12-5-1)13-14-28-21-23-18-9-3-2-8-17(18)20-24-19(25-27(20)21)16-7-6-10-22-15-16/h2-3,6-10,15H,1,4-5,11-14H2
InChIKeyMBVJCLUUEGZJEQ-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-3-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline (CID 16585517) is 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline is c1cncc(-c2nc3c4ccccc4nc(SCCN4CCCCC4)n3n2)c1.
What is the InChIKey of 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is MBVJCLUUEGZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c1-4-11-26(12-5-1)13-14-28-21-23-18-9-3-2-8-17(18)20-24-19(25-27(20)21)16-7-6-10-22-15-16/h2-3,6-10,15H,1,4-5,11-14H2.
What are the key properties of 5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline?
5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-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-3-yl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 16585517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).