6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one

C11H10N6O2 — CID 136822002

IUPAC6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one
SMILESCn1cnc(Oc2cc3nc[nH]c(=O)c3cc2N)n1
InChIInChI=1S/C11H10N6O2/c1-17-5-15-11(16-17)19-9-3-8-6(2-7(9)12)10(18)14-4-13-8/h2-5H,12H2,1H3,(H,13,14,18)
InChIKeyNWBDEXHXPMRERO-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.43
Rot. Bonds2

About 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one

6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one (PubChem CID 136822002) has the molecular formula C11H10N6O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one
PubChem CID136822002
Molecular FormulaC11H10N6O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one
SMILESCn1cnc(Oc2cc3nc[nH]c(=O)c3cc2N)n1
InChIInChI=1S/C11H10N6O2/c1-17-5-15-11(16-17)19-9-3-8-6(2-7(9)12)10(18)14-4-13-8/h2-5H,12H2,1H3,(H,13,14,18)
InChIKeyNWBDEXHXPMRERO-UHFFFAOYSA-N
XLogP0.43
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
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 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one (CID 136822002) is 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one is Cn1cnc(Oc2cc3nc[nH]c(=O)c3cc2N)n1.
What is the InChIKey of 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one?
The InChIKey is NWBDEXHXPMRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2/c1-17-5-15-11(16-17)19-9-3-8-6(2-7(9)12)10(18)14-4-13-8/h2-5H,12H2,1H3,(H,13,14,18).
What are the key properties of 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one?
6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one has a molecular weight of 258.24 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one is sourced from PubChem (CID 136822002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).