methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate

C17H13N3O3 — CID 102508164

IUPACmethyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1nnn2c1COc1ccccc1-2
InChIInChI=1S/C17H13N3O3/c1-22-17(21)12-7-3-2-6-11(12)16-14-10-23-15-9-5-4-8-13(15)20(14)19-18-16/h2-9H,10H2,1H3
InChIKeyXUALSTAEZCQDDL-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.61
Rot. Bonds2

About methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate

methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate (PubChem CID 102508164) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate
PubChem CID102508164
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Namemethyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1nnn2c1COc1ccccc1-2
InChIInChI=1S/C17H13N3O3/c1-22-17(21)12-7-3-2-6-11(12)16-14-10-23-15-9-5-4-8-13(15)20(14)19-18-16/h2-9H,10H2,1H3
InChIKeyXUALSTAEZCQDDL-UHFFFAOYSA-N
XLogP2.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-Hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
CID 166629298
1-(5,5,8,8-Tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
CID 166632940
Methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate
CID 146659112
1-Phenylisochromeno[3,4-d][1,2,3]triazol-5(1H)-one
CID 52112410
3-(2-Methylphenyl)triazolo[1,5-a][3,1]benzoxazin-5-one
CID 132607295
3-(2-Methoxyphenyl)triazolo[1,5-a][3,1]benzoxazin-5-one
CID 132607297
Ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate
CID 135029755
1-(2-Methylphenyl)isochromeno[3,4-d][1,2,3]triazol-5(1H)-one
CID 168308241
ethyl 3-(4-fluorophenyl)-4H-pyrazolo[5,1-c][1,4]benzoxazine-2-carboxylate
CID 56838398
[2-(Benzotriazol-1-yl)-4-prop-2-enoxyphenyl] benzoate
CID 20509687
methyl 2-[3,6,9-trimethyl-7-(4-methylphenyl)-4H-triazolo[5,1-c][1,4]benzoxazin-8-yl]acetate
CID 144676765
Ethyl 7-methyl-6-phenylmethoxytriazolo[1,5-a]pyridine-3-carboxylate
CID 163629671

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate?
The IUPAC name of methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate (CID 102508164) is methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate.
What is the SMILES notation for methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate?
The canonical SMILES for methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate is COC(=O)c1ccccc1-c1nnn2c1COc1ccccc1-2.
What is the InChIKey of methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate?
The InChIKey is XUALSTAEZCQDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-22-17(21)12-7-3-2-6-11(12)16-14-10-23-15-9-5-4-8-13(15)20(14)19-18-16/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate?
methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate has a molecular weight of 307.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4H-triazolo[5,1-c][1,4]benzoxazin-3-yl)benzoate is sourced from PubChem (CID 102508164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).