methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate

C22H23N3O3 — CID 144676765

IUPACmethyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)OCc1c(C)nnn1-2
InChIInChI=1S/C22H23N3O3/c1-12-6-8-16(9-7-12)20-14(3)22-21(13(2)17(20)10-19(26)27-5)25-18(11-28-22)15(4)23-24-25/h6-9H,10-11H2,1-5H3
InChIKeyPEAROGIJAORLNF-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.78
Rot. Bonds3

About methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate

methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate (PubChem CID 144676765) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate
PubChem CID144676765
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)OCc1c(C)nnn1-2
InChIInChI=1S/C22H23N3O3/c1-12-6-8-16(9-7-12)20-14(3)22-21(13(2)17(20)10-19(26)27-5)25-18(11-28-22)15(4)23-24-25/h6-9H,10-11H2,1-5H3
InChIKeyPEAROGIJAORLNF-UHFFFAOYSA-N
XLogP3.78
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate?
The IUPAC name of methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate (CID 144676765) is methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate.
What is the SMILES notation for methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate?
The canonical SMILES for methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate is COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)OCc1c(C)nnn1-2.
What is the InChIKey of methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate?
The InChIKey is PEAROGIJAORLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-12-6-8-16(9-7-12)20-14(3)22-21(13(2)17(20)10-19(26)27-5)25-18(11-28-22)15(4)23-24-25/h6-9H,10-11H2,1-5H3.
What are the key properties of methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate?
methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate has a molecular weight of 377.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate is sourced from PubChem (CID 144676765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).