2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C12H14N4OS — CID 17027561

IUPAC2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCSc1nc2nc3c(cn2n1)C(=O)CCC3
InChIInChI=1S/C12H14N4OS/c1-2-6-18-12-14-11-13-9-4-3-5-10(17)8(9)7-16(11)15-12/h7H,2-6H2,1H3
InChIKeyWJWOXGKIYIBRFW-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.15
Rot. Bonds3

About 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 17027561) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID17027561
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCSc1nc2nc3c(cn2n1)C(=O)CCC3
InChIInChI=1S/C12H14N4OS/c1-2-6-18-12-14-11-13-9-4-3-5-10(17)8(9)7-16(11)15-12/h7H,2-6H2,1H3
InChIKeyWJWOXGKIYIBRFW-UHFFFAOYSA-N
XLogP2.15
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 17027561) is 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCSc1nc2nc3c(cn2n1)C(=O)CCC3.
What is the InChIKey of 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WJWOXGKIYIBRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-6-18-12-14-11-13-9-4-3-5-10(17)8(9)7-16(11)15-12/h7H,2-6H2,1H3.
What are the key properties of 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 262.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 17027561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).