1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea

C23H18N6O3 — CID 23657104

IUPAC1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C23H18N6O3/c1-32-17-13-11-16(12-14-17)24-23(31)26-22-25-18-9-5-6-10-19(18)28-21(30)20(27-29(22)28)15-7-3-2-4-8-15/h2-14H,1H3,(H2,24,25,26,31)
InChIKeyVNUYVLKBYPHRDX-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.66
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea

1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea (PubChem CID 23657104) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea
PubChem CID23657104
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC Name1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C23H18N6O3/c1-32-17-13-11-16(12-14-17)24-23(31)26-22-25-18-9-5-6-10-19(18)28-21(30)20(27-29(22)28)15-7-3-2-4-8-15/h2-14H,1H3,(H2,24,25,26,31)
InChIKeyVNUYVLKBYPHRDX-UHFFFAOYSA-N
XLogP3.66
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea (CID 23657104) is 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea is COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea?
The InChIKey is VNUYVLKBYPHRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3/c1-32-17-13-11-16(12-14-17)24-23(31)26-22-25-18-9-5-6-10-19(18)28-21(30)20(27-29(22)28)15-7-3-2-4-8-15/h2-14H,1H3,(H2,24,25,26,31).
What are the key properties of 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea?
1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea has a molecular weight of 426.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea is sourced from PubChem (CID 23657104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).