methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate

C21H23N3O4 — CID 163323133

IUPACmethyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cc(OCc2cn(-c3ccc(C)cc3C)nn2)c(C)c1O
InChIInChI=1S/C21H23N3O4/c1-12-6-7-17(13(2)8-12)24-10-16(22-23-24)11-28-18-9-14(3)19(21(26)27-5)20(25)15(18)4/h6-10,25H,11H2,1-5H3
InChIKeyRTYZDURCLXIODO-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate

methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate (PubChem CID 163323133) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate
PubChem CID163323133
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cc(OCc2cn(-c3ccc(C)cc3C)nn2)c(C)c1O
InChIInChI=1S/C21H23N3O4/c1-12-6-7-17(13(2)8-12)24-10-16(22-23-24)11-28-18-9-14(3)19(21(26)27-5)20(25)15(18)4/h6-10,25H,11H2,1-5H3
InChIKeyRTYZDURCLXIODO-UHFFFAOYSA-N
XLogP3.57
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate with MolForge

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Related Compounds

3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
1-[1-(2,4-dimethylphenyl)triazol-4-yl]-N-methylmethanamine
CID 66206874
2-[[1-(4-fluoro-2-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309762
methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate
CID 168878572
2-[[1-(2-methylphenyl)triazol-4-yl]methoxy]pyrimidin-5-ol
CID 163509573
methyl 1-(2,4-dimethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 63953612
3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
CID 82369417
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole
CID 164627381
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate
CID 168878610
[1-(2-methoxy-5-methylphenyl)triazol-4-yl]methanamine;hydrochloride
CID 139023294
3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate?
The IUPAC name of methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate (CID 163323133) is methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate.
What is the SMILES notation for methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate?
The canonical SMILES for methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate is COC(=O)c1c(C)cc(OCc2cn(-c3ccc(C)cc3C)nn2)c(C)c1O.
What is the InChIKey of methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate?
The InChIKey is RTYZDURCLXIODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12-6-7-17(13(2)8-12)24-10-16(22-23-24)11-28-18-9-14(3)19(21(26)27-5)20(25)15(18)4/h6-10,25H,11H2,1-5H3.
What are the key properties of methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate?
methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate has a molecular weight of 381.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate is sourced from PubChem (CID 163323133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).