methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate

C24H18N4O6 — CID 127031807

IUPACmethyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5c(c4)OCO5)nn3)ccc2O)c1
InChIInChI=1S/C24H18N4O6/c1-32-24(31)15-3-2-4-16(9-15)25-23(30)18-11-17(6-7-20(18)29)28-12-19(26-27-28)14-5-8-21-22(10-14)34-13-33-21/h2-12,29H,13H2,1H3,(H,25,30)
InChIKeySJMKZONPNAFMPF-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.41
Rot. Bonds5

About methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate

methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate (PubChem CID 127031807) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
PubChem CID127031807
Molecular FormulaC24H18N4O6
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Namemethyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5c(c4)OCO5)nn3)ccc2O)c1
InChIInChI=1S/C24H18N4O6/c1-32-24(31)15-3-2-4-16(9-15)25-23(30)18-11-17(6-7-20(18)29)28-12-19(26-27-28)14-5-8-21-22(10-14)34-13-33-21/h2-12,29H,13H2,1H3,(H,25,30)
InChIKeySJMKZONPNAFMPF-UHFFFAOYSA-N
XLogP3.41
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 3-[[5-[4-(3,5-dimethoxyphenyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
CID 101902488
3-[4-[4-(2,3-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834078
N-{4-[5-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]phenyl}-4-methoxybenzamide
CID 4302061
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-methoxybenzamide
CID 90643631
Methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate
CID 127053398
Methyl 3-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate
CID 118710482
2,3-Dimethoxy-N~1~-[4-(5-phenyl-1H-1,2,3-triazol-1-YL)phenyl]benzamide
CID 4379649
2-hydroxy-5-[4-(2-methoxyphenyl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 49798219
5-[4-(3,5-dimethoxyphenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 49798220
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
CID 54583653
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
CID 54583654
Methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate
CID 118710475

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate (CID 127031807) is methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5c(c4)OCO5)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The InChIKey is SJMKZONPNAFMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-32-24(31)15-3-2-4-16(9-15)25-23(30)18-11-17(6-7-20(18)29)28-12-19(26-27-28)14-5-8-21-22(10-14)34-13-33-21/h2-12,29H,13H2,1H3,(H,25,30).
What are the key properties of methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate has a molecular weight of 458.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate is sourced from PubChem (CID 127031807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).