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

C19H22N4O2 — CID 3156661

IUPAC9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21
InChIInChI=1S/C19H22N4O2/c1-4-25-15-8-6-5-7-12(15)17-16-13(9-19(2,3)10-14(16)24)22-18-20-11-21-23(17)18/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21,22)
InChIKeyIYSJXYJCMTXCBA-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.33
Rot. Bonds3

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

9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3156661) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3156661
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21
InChIInChI=1S/C19H22N4O2/c1-4-25-15-8-6-5-7-12(15)17-16-13(9-19(2,3)10-14(16)24)22-18-20-11-21-23(17)18/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21,22)
InChIKeyIYSJXYJCMTXCBA-UHFFFAOYSA-N
XLogP3.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3156661) is 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21.
What is the InChIKey of 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IYSJXYJCMTXCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-4-25-15-8-6-5-7-12(15)17-16-13(9-19(2,3)10-14(16)24)22-18-20-11-21-23(17)18/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21,22).
What are the key properties of 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 338.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3156661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).