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

C18H20N4OS2 — CID 25420811

IUPAC(6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1cccs1)C3
InChIInChI=1S/C18H20N4OS2/c1-11(2)5-7-25-18-20-17-19-14-8-12(16-4-3-6-24-16)9-15(23)13(14)10-22(17)21-18/h3-4,6,10-12H,5,7-9H2,1-2H3/t12-/m0/s1
InChIKeyOKFGZAVEQRTDKD-LBPRGKRZSA-N
MW372.52 g/mol
LogP4.24
Rot. Bonds5

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

(6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 25420811) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID25420811
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name(6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1cccs1)C3
InChIInChI=1S/C18H20N4OS2/c1-11(2)5-7-25-18-20-17-19-14-8-12(16-4-3-6-24-16)9-15(23)13(14)10-22(17)21-18/h3-4,6,10-12H,5,7-9H2,1-2H3/t12-/m0/s1
InChIKeyOKFGZAVEQRTDKD-LBPRGKRZSA-N
XLogP4.24
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
(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
2-[(3-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17197900
2-[(3-nitrophenyl)methylsulfanyl]-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 17197901
(6R)-2-butylsulfanyl-6-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100584
2-benzylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891559
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
(6R)-2-[(4-methylphenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108995
(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156723
(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29109001
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 (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 25420811) is (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)CCSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1cccs1)C3.
What is the InChIKey of (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is OKFGZAVEQRTDKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-11(2)5-7-25-18-20-17-19-14-8-12(16-4-3-6-24-16)9-15(23)13(14)10-22(17)21-18/h3-4,6,10-12H,5,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 372.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(3-methylbutylsulfanyl)-6-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 25420811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).