5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline

C21H22N4O — CID 10269139

IUPAC5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCCCCc1nc2ccccc2c2nc(-c3ccc(OCC)cc3)nn12
InChIInChI=1S/C21H22N4O/c1-3-5-10-19-22-18-9-7-6-8-17(18)21-23-20(24-25(19)21)15-11-13-16(14-12-15)26-4-2/h6-9,11-14H,3-5,10H2,1-2H3
InChIKeyVRBZTHOUWWMMHJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.69
Rot. Bonds6

About 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline

5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 10269139) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID10269139
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCCCCc1nc2ccccc2c2nc(-c3ccc(OCC)cc3)nn12
InChIInChI=1S/C21H22N4O/c1-3-5-10-19-22-18-9-7-6-8-17(18)21-23-20(24-25(19)21)15-11-13-16(14-12-15)26-4-2/h6-9,11-14H,3-5,10H2,1-2H3
InChIKeyVRBZTHOUWWMMHJ-UHFFFAOYSA-N
XLogP4.69
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 10269139) is 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline is CCCCc1nc2ccccc2c2nc(-c3ccc(OCC)cc3)nn12.
What is the InChIKey of 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is VRBZTHOUWWMMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-5-10-19-22-18-9-7-6-8-17(18)21-23-20(24-25(19)21)15-11-13-16(14-12-15)26-4-2/h6-9,11-14H,3-5,10H2,1-2H3.
What are the key properties of 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline?
5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 346.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 10269139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).