1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C11H14N4OS — CID 136637229

IUPAC1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C11H14N4OS/c1-2-17-11-14-13-10-12-9(16)7-5-3-4-6-8(7)15(10)11/h2-6H2,1H3,(H,12,13,16)
InChIKeyXCXSKPINHKPFEM-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.41
Rot. Bonds2

About 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 136637229) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID136637229
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C11H14N4OS/c1-2-17-11-14-13-10-12-9(16)7-5-3-4-6-8(7)15(10)11/h2-6H2,1H3,(H,12,13,16)
InChIKeyXCXSKPINHKPFEM-UHFFFAOYSA-N
XLogP1.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 136637229) is 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCSc1nnc2[nH]c(=O)c3c(n12)CCCC3.
What is the InChIKey of 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is XCXSKPINHKPFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-2-17-11-14-13-10-12-9(16)7-5-3-4-6-8(7)15(10)11/h2-6H2,1H3,(H,12,13,16).
What are the key properties of 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 250.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 136637229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).