2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H20N4OS2 — CID 3238670

IUPAC2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H20N4OS2/c1-13-6-2-3-7-14(13)12-28-21-23-20-22-15-8-4-9-16(26)18(15)19(25(20)24-21)17-10-5-11-27-17/h2-3,5-7,10-11,19H,4,8-9,12H2,1H3,(H,22,23,24)
InChIKeyHUPQEHWNRMOCQP-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.96
Rot. Bonds4

About 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3238670) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3238670
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H20N4OS2/c1-13-6-2-3-7-14(13)12-28-21-23-20-22-15-8-4-9-16(26)18(15)19(25(20)24-21)17-10-5-11-27-17/h2-3,5-7,10-11,19H,4,8-9,12H2,1H3,(H,22,23,24)
InChIKeyHUPQEHWNRMOCQP-UHFFFAOYSA-N
XLogP4.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

6,6-dimethyl-9-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4320325
N-benzyl-5-methyl-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666727
2-(benzylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667050
9-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792486
9-phenyl-6-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2983142
2-[(2-fluorobenzyl)thio]-9-thien-2-yl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3243998
6,6-dimethyl-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4097552
2-(benzylsulfanyl)-5-methyl-N-phenyl-7-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3473863
2-(ethylsulfanyl)-9-(3-fluorophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 666796
9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792622
2-(methylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2967882
2-(Benzylsulfanyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 2948016

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3238670) is 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccccc1CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HUPQEHWNRMOCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-13-6-2-3-7-14(13)12-28-21-23-20-22-15-8-4-9-16(26)18(15)19(25(20)24-21)17-10-5-11-27-17/h2-3,5-7,10-11,19H,4,8-9,12H2,1H3,(H,22,23,24).
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 408.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3238670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).