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

C14H18N4OS — CID 29100584

IUPAC(6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCSc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3
InChIInChI=1S/C14H18N4OS/c1-3-4-5-20-14-16-13-15-11-6-9(2)7-12(19)10(11)8-18(13)17-14/h8-9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyQSMGFKNTOBLMMZ-SECBINFHSA-N
MW290.39 g/mol
LogP2.78
Rot. Bonds4

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

(6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29100584) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29100584
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name(6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCCSc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3
InChIInChI=1S/C14H18N4OS/c1-3-4-5-20-14-16-13-15-11-6-9(2)7-12(19)10(11)8-18(13)17-14/h8-9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyQSMGFKNTOBLMMZ-SECBINFHSA-N
XLogP2.78
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6R)-6-methyl-2-(3-methylbutylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100589
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17228113
(6S)-2-(3-methylbutylsulfanyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100631
(6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25420811
(6R)-2-(3-methylbutylsulfanyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156663
6-(3-chlorophenyl)-2-ethylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035403
ethyl 2-[(8-oxo-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)sulfanyl]acetate
CID 16652608
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
ethyl 2-[[6-(4-methoxyphenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
CID 17035421
(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156723
(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421022
6-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17035373

Frequently Asked Questions

What is the IUPAC name of (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29100584) is (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCSc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3.
What is the InChIKey of (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QSMGFKNTOBLMMZ-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-4-5-20-14-16-13-15-11-6-9(2)7-12(19)10(11)8-18(13)17-14/h8-9H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 290.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29100584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).