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

C12H14N4O — CID 666590

IUPAC2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3
InChIInChI=1S/C12H14N4O/c1-7-13-11-14-9-4-12(2,3)5-10(17)8(9)6-16(11)15-7/h6H,4-5H2,1-3H3
InChIKeyDWBNUXWXZBSVMY-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.59
Rot. Bonds

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

2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 666590) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID666590
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3
InChIInChI=1S/C12H14N4O/c1-7-13-11-14-9-4-12(2,3)5-10(17)8(9)6-16(11)15-7/h6H,4-5H2,1-3H3
InChIKeyDWBNUXWXZBSVMY-UHFFFAOYSA-N
XLogP1.59
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 666590) is 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3.
What is the InChIKey of 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is DWBNUXWXZBSVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-7-13-11-14-9-4-12(2,3)5-10(17)8(9)6-16(11)15-7/h6H,4-5H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 230.27 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-5,7-dihydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 666590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).