2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H27N5OS — CID 135843336

IUPAC2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccc(N(C)C)cc3)nn21
InChIInChI=1S/C24H27N5OS/c1-14-10-11-31-21(14)20-19-17(12-24(2,3)13-18(19)30)25-23-26-22(27-29(20)23)15-6-8-16(9-7-15)28(4)5/h6-11,20H,12-13H2,1-5H3,(H,25,26,27)
InChIKeyQRPNRXVEYKYCOR-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.04
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135843336) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135843336
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccc(N(C)C)cc3)nn21
InChIInChI=1S/C24H27N5OS/c1-14-10-11-31-21(14)20-19-17(12-24(2,3)13-18(19)30)25-23-26-22(27-29(20)23)15-6-8-16(9-7-15)28(4)5/h6-11,20H,12-13H2,1-5H3,(H,25,26,27)
InChIKeyQRPNRXVEYKYCOR-UHFFFAOYSA-N
XLogP5.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135843336) is 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccc(N(C)C)cc3)nn21.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QRPNRXVEYKYCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-14-10-11-31-21(14)20-19-17(12-24(2,3)13-18(19)30)25-23-26-22(27-29(20)23)15-6-8-16(9-7-15)28(4)5/h6-11,20H,12-13H2,1-5H3,(H,25,26,27).
What are the key properties of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 433.58 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135843336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).