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

C10H12N4OS — CID 137253156

IUPAC1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C10H12N4OS/c1-16-10-13-12-9-11-8(15)6-4-2-3-5-7(6)14(9)10/h2-5H2,1H3,(H,11,12,15)
InChIKeyRYXXKHNUUZQHEV-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.02
Rot. Bonds1

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

1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 137253156) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID137253156
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCSc1nnc2[nH]c(=O)c3c(n12)CCCC3
InChIInChI=1S/C10H12N4OS/c1-16-10-13-12-9-11-8(15)6-4-2-3-5-7(6)14(9)10/h2-5H2,1H3,(H,11,12,15)
InChIKeyRYXXKHNUUZQHEV-UHFFFAOYSA-N
XLogP1.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 137253156) is 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CSc1nnc2[nH]c(=O)c3c(n12)CCCC3.
What is the InChIKey of 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is RYXXKHNUUZQHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-16-10-13-12-9-11-8(15)6-4-2-3-5-7(6)14(9)10/h2-5H2,1H3,(H,11,12,15).
What are the key properties of 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 236.30 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 137253156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).