(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C15H20N4OS — CID 29100589

IUPAC(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3
InChIInChI=1S/C15H20N4OS/c1-9(2)4-5-21-15-17-14-16-12-6-10(3)7-13(20)11(12)8-19(14)18-15/h8-10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyMQWXXUXWSZDMNJ-SNVBAGLBSA-N
MW304.42 g/mol
LogP3.03
Rot. Bonds4

About (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29100589) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29100589
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3
InChIInChI=1S/C15H20N4OS/c1-9(2)4-5-21-15-17-14-16-12-6-10(3)7-13(20)11(12)8-19(14)18-15/h8-10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyMQWXXUXWSZDMNJ-SNVBAGLBSA-N
XLogP3.03
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29100589) is (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3.
What is the InChIKey of (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MQWXXUXWSZDMNJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9(2)4-5-21-15-17-14-16-12-6-10(3)7-13(20)11(12)8-19(14)18-15/h8-10H,4-7H2,1-3H3/t10-/m1/s1.
What are the key properties of (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 304.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29100589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).