5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline

C10H12N4S — CID 10656720

IUPAC5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
SMILES[2H]c1c2c(nc3nc(SC)nn13)C([2H])([2H])CCC2
InChIInChI=1S/C10H12N4S/c1-15-10-12-9-11-8-5-3-2-4-7(8)6-14(9)13-10/h6H,2-5H2,1H3/i5D2,6D
InChIKeyIKFFVVREOGXQEY-JQCZWRKMSA-N
MW223.32 g/mol
LogP1.73
Rot. Bonds1

About 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline

5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 10656720) has the molecular formula C10H12N4S and a molecular weight of 223.32 g/mol. Its IUPAC name is 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID10656720
Molecular FormulaC10H12N4S
Molecular Weight223.32 g/mol
Exact Mass223.10
IUPAC Name5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline
SMILES[2H]c1c2c(nc3nc(SC)nn13)C([2H])([2H])CCC2
InChIInChI=1S/C10H12N4S/c1-15-10-12-9-11-8-5-3-2-4-7(8)6-14(9)13-10/h6H,2-5H2,1H3/i5D2,6D
InChIKeyIKFFVVREOGXQEY-JQCZWRKMSA-N
XLogP1.73
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline (CID 10656720) is 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline is [2H]c1c2c(nc3nc(SC)nn13)C([2H])([2H])CCC2.
What is the InChIKey of 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is IKFFVVREOGXQEY-JQCZWRKMSA-N. The full InChI is InChI=1S/C10H12N4S/c1-15-10-12-9-11-8-5-3-2-4-7(8)6-14(9)13-10/h6H,2-5H2,1H3/i5D2,6D.
What are the key properties of 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline?
5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 223.32 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,9-trideuterio-2-methylsulfanyl-7,8-dihydro-6H-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 10656720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).