9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

C17H18N4S2 — CID 10854809

IUPAC9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCSc1nc2nc3c(c(SCc4ccccc4)n2n1)CCCC3
InChIInChI=1S/C17H18N4S2/c1-22-17-19-16-18-14-10-6-5-9-13(14)15(21(16)20-17)23-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyLGKMDZBABYJFMS-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.02
Rot. Bonds4

About 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 10854809) has the molecular formula C17H18N4S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID10854809
Molecular FormulaC17H18N4S2
Molecular Weight342.49 g/mol
Exact Mass342.10
IUPAC Name9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCSc1nc2nc3c(c(SCc4ccccc4)n2n1)CCCC3
InChIInChI=1S/C17H18N4S2/c1-22-17-19-16-18-14-10-6-5-9-13(14)15(21(16)20-17)23-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyLGKMDZBABYJFMS-UHFFFAOYSA-N
XLogP4.02
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 10854809) is 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is CSc1nc2nc3c(c(SCc4ccccc4)n2n1)CCCC3.
What is the InChIKey of 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is LGKMDZBABYJFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2/c1-22-17-19-16-18-14-10-6-5-9-13(14)15(21(16)20-17)23-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 342.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 10854809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).