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

C17H15N5O2 — CID 127027230

IUPAC1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(-c2nnc3n(C)c(=O)c4ccccc4n23)cc1N
InChIInChI=1S/C17H15N5O2/c1-21-16(23)11-5-3-4-6-13(11)22-15(19-20-17(21)22)10-7-8-14(24-2)12(18)9-10/h3-9H,18H2,1-2H3
InChIKeyHRJFKYULANSZOV-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.84
Rot. Bonds2

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

1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 127027230) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID127027230
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccc(-c2nnc3n(C)c(=O)c4ccccc4n23)cc1N
InChIInChI=1S/C17H15N5O2/c1-21-16(23)11-5-3-4-6-13(11)22-15(19-20-17(21)22)10-7-8-14(24-2)12(18)9-10/h3-9H,18H2,1-2H3
InChIKeyHRJFKYULANSZOV-UHFFFAOYSA-N
XLogP1.84
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 127027230) is 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccc(-c2nnc3n(C)c(=O)c4ccccc4n23)cc1N.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is HRJFKYULANSZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-21-16(23)11-5-3-4-6-13(11)22-15(19-20-17(21)22)10-7-8-14(24-2)12(18)9-10/h3-9H,18H2,1-2H3.
What are the key properties of 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 321.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 127027230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).