2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H20N4O — CID 2967745

IUPAC2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H20N4O/c1-11-19-17-20-13-9-18(2,3)10-14(23)15(13)16(22(17)21-11)12-7-5-4-6-8-12/h4-8,16H,9-10H2,1-3H3,(H,19,20,21)
InChIKeyBUHILMBBYCSUBJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.24
Rot. Bonds1

About 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2967745) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2967745
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H20N4O/c1-11-19-17-20-13-9-18(2,3)10-14(23)15(13)16(22(17)21-11)12-7-5-4-6-8-12/h4-8,16H,9-10H2,1-3H3,(H,19,20,21)
InChIKeyBUHILMBBYCSUBJ-UHFFFAOYSA-N
XLogP3.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2967745) is 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BUHILMBBYCSUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-11-19-17-20-13-9-18(2,3)10-14(23)15(13)16(22(17)21-11)12-7-5-4-6-8-12/h4-8,16H,9-10H2,1-3H3,(H,19,20,21).
What are the key properties of 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 308.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2967745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).