S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate

C14H14N4O2S — CID 162650532

IUPACS-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate
SMILESCCCn1c(=O)c2ccccc2n2c(SC(C)=O)nnc12
InChIInChI=1S/C14H14N4O2S/c1-3-8-17-12(20)10-6-4-5-7-11(10)18-13(17)15-16-14(18)21-9(2)19/h4-7H,3,8H2,1-2H3
InChIKeyBNYKCYPINRXOND-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.09
Rot. Bonds3

About S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate

S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate (PubChem CID 162650532) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate
PubChem CID162650532
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameS-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate
SMILESCCCn1c(=O)c2ccccc2n2c(SC(C)=O)nnc12
InChIInChI=1S/C14H14N4O2S/c1-3-8-17-12(20)10-6-4-5-7-11(10)18-13(17)15-16-14(18)21-9(2)19/h4-7H,3,8H2,1-2H3
InChIKeyBNYKCYPINRXOND-UHFFFAOYSA-N
XLogP2.09
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-4-methyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2560531
N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2429151
2-[(5-Oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493330
4-Amino-1-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1993191
4-phenyltetrazolo[1,5-a]quinazolin-5(4H)-one
CID 650278
4-Amino-1-((Z)-3-chloro-but-2-enylsulfanyl)-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 719126
4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 135450456
4-Cyclopentyl-1-[2-(3-methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 648940
1-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 649447
1-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-4-cyclopentyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 653168
4-(o-tolyl)tetrazolo[1,5-a]quinazolin-5(4H)-one
CID 654449
4-amino-1-(benzylthio)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 969752

Frequently Asked Questions

What is the IUPAC name of S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate?
The IUPAC name of S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate (CID 162650532) is S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate.
What is the SMILES notation for S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate?
The canonical SMILES for S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate is CCCn1c(=O)c2ccccc2n2c(SC(C)=O)nnc12.
What is the InChIKey of S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate?
The InChIKey is BNYKCYPINRXOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-8-17-12(20)10-6-4-5-7-11(10)18-13(17)15-16-14(18)21-9(2)19/h4-7H,3,8H2,1-2H3.
What are the key properties of S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate?
S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate has a molecular weight of 302.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl) ethanethioate is sourced from PubChem (CID 162650532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).