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

C20H22N4O2 — CID 170921516

IUPAC6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESC=CCOc1ccc(C2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1
InChIInChI=1S/C20H22N4O2/c1-4-9-26-14-7-5-13(6-8-14)18-17-15(10-20(2,3)11-16(17)25)23-19-21-12-22-24(18)19/h4-8,12,17-18H,1,9-11H2,2-3H3
InChIKeyTUSCDVLUMVTCNB-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.52
Rot. Bonds4

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

6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 170921516) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID170921516
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESC=CCOc1ccc(C2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1
InChIInChI=1S/C20H22N4O2/c1-4-9-26-14-7-5-13(6-8-14)18-17-15(10-20(2,3)11-16(17)25)23-19-21-12-22-24(18)19/h4-8,12,17-18H,1,9-11H2,2-3H3
InChIKeyTUSCDVLUMVTCNB-UHFFFAOYSA-N
XLogP3.52
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 170921516) is 6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-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-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is C=CCOc1ccc(C2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1.
What is the InChIKey of 6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is TUSCDVLUMVTCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-4-9-26-14-7-5-13(6-8-14)18-17-15(10-20(2,3)11-16(17)25)23-19-21-12-22-24(18)19/h4-8,12,17-18H,1,9-11H2,2-3H3.
What are the key properties of 6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 350.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 170921516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).