4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H22N4O2 — CID 26675689

IUPAC4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(C(C)C)cc1OCc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C21H22N4O2/c1-13(2)15-10-9-14(3)18(11-15)27-12-19-22-23-21-24(4)20(26)16-7-5-6-8-17(16)25(19)21/h5-11,13H,12H2,1-4H3
InChIKeyJKSSIVZPZIVESQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.59
Rot. Bonds4

About 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 26675689) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID26675689
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(C(C)C)cc1OCc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C21H22N4O2/c1-13(2)15-10-9-14(3)18(11-15)27-12-19-22-23-21-24(4)20(26)16-7-5-6-8-17(16)25(19)21/h5-11,13H,12H2,1-4H3
InChIKeyJKSSIVZPZIVESQ-UHFFFAOYSA-N
XLogP3.59
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 26675689) is 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(C(C)C)cc1OCc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is JKSSIVZPZIVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13(2)15-10-9-14(3)18(11-15)27-12-19-22-23-21-24(4)20(26)16-7-5-6-8-17(16)25(19)21/h5-11,13H,12H2,1-4H3.
What are the key properties of 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 362.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methyl-5-propan-2-ylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 26675689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).