4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide

C24H19N5O3 — CID 23656936

IUPAC4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C24H19N5O3/c1-15-7-9-16(10-8-15)21-23(31)28-20-6-4-3-5-19(20)25-24(29(28)27-21)26-22(30)17-11-13-18(32-2)14-12-17/h3-14H,1-2H3,(H,25,26,30)
InChIKeyDTSLXTFUHPGTTR-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.58
Rot. Bonds4

About 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide

4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide (PubChem CID 23656936) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide
PubChem CID23656936
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C24H19N5O3/c1-15-7-9-16(10-8-15)21-23(31)28-20-6-4-3-5-19(20)25-24(29(28)27-21)26-22(30)17-11-13-18(32-2)14-12-17/h3-14H,1-2H3,(H,25,26,30)
InChIKeyDTSLXTFUHPGTTR-UHFFFAOYSA-N
XLogP3.58
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide?
The IUPAC name of 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide (CID 23656936) is 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide is COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1.
What is the InChIKey of 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide?
The InChIKey is DTSLXTFUHPGTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-15-7-9-16(10-8-15)21-23(31)28-20-6-4-3-5-19(20)25-24(29(28)27-21)26-22(30)17-11-13-18(32-2)14-12-17/h3-14H,1-2H3,(H,25,26,30).
What are the key properties of 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide?
4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide has a molecular weight of 425.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(4-methylphenyl)-1-oxotriazolo[1,2-a][1,2,4]benzotriazin-5-yl]benzamide is sourced from PubChem (CID 23656936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).