6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H20N4O — CID 123270087

IUPAC6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1
InChIInChI=1S/C18H20N4O/c1-11-4-6-12(7-5-11)16-15-13(8-18(2,3)9-14(15)23)21-17-19-10-20-22(16)17/h4-7,10,15-16H,8-9H2,1-3H3
InChIKeyRQHAYLRALUJVCJ-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.27
Rot. Bonds1

About 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 123270087) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID123270087
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1
InChIInChI=1S/C18H20N4O/c1-11-4-6-12(7-5-11)16-15-13(8-18(2,3)9-14(15)23)21-17-19-10-20-22(16)17/h4-7,10,15-16H,8-9H2,1-3H3
InChIKeyRQHAYLRALUJVCJ-UHFFFAOYSA-N
XLogP3.27
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,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 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 123270087) is 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1.
What is the InChIKey of 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is RQHAYLRALUJVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-11-4-6-12(7-5-11)16-15-13(8-18(2,3)9-14(15)23)21-17-19-10-20-22(16)17/h4-7,10,15-16H,8-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 308.39 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 123270087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).