2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C16H17N5OS — CID 4887291

IUPAC2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)C(c1ccccn1)C1=C(CCCC1=O)N2
InChIInChI=1S/C16H17N5OS/c1-2-23-16-19-15-18-10-7-5-8-12(22)13(10)14(21(15)20-16)11-6-3-4-9-17-11/h3-4,6,9,14H,2,5,7-8H2,1H3,(H,18,19,20)
InChIKeyUYRUHCHYMLNPIT-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.81
Rot. Bonds3

About 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4887291) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4887291
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCSc1nc2n(n1)C(c1ccccn1)C1=C(CCCC1=O)N2
InChIInChI=1S/C16H17N5OS/c1-2-23-16-19-15-18-10-7-5-8-12(22)13(10)14(21(15)20-16)11-6-3-4-9-17-11/h3-4,6,9,14H,2,5,7-8H2,1H3,(H,18,19,20)
InChIKeyUYRUHCHYMLNPIT-UHFFFAOYSA-N
XLogP2.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4887291) is 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)C(c1ccccn1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is UYRUHCHYMLNPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-2-23-16-19-15-18-10-7-5-8-12(22)13(10)14(21(15)20-16)11-6-3-4-9-17-11/h3-4,6,9,14H,2,5,7-8H2,1H3,(H,18,19,20).
What are the key properties of 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 327.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-9-pyridin-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4887291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).