methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate

C25H18N6O4 — CID 127053399

IUPACmethyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5nccnc5c4)nn3)ccc2O)c1
InChIInChI=1S/C25H18N6O4/c1-35-25(34)16-3-2-4-17(11-16)28-24(33)19-13-18(6-8-23(19)32)31-14-22(29-30-31)15-5-7-20-21(12-15)27-10-9-26-20/h2-14,32H,1H3,(H,28,33)
InChIKeyWREGKVBLEGKFQF-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate

methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate (PubChem CID 127053399) has the molecular formula C25H18N6O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate
PubChem CID127053399
Molecular FormulaC25H18N6O4
Molecular Weight466.46 g/mol
Exact Mass466.14
IUPAC Namemethyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5nccnc5c4)nn3)ccc2O)c1
InChIInChI=1S/C25H18N6O4/c1-35-25(34)16-3-2-4-17(11-16)28-24(33)19-13-18(6-8-23(19)32)31-14-22(29-30-31)15-5-7-20-21(12-15)27-10-9-26-20/h2-14,32H,1H3,(H,28,33)
InChIKeyWREGKVBLEGKFQF-UHFFFAOYSA-N
XLogP3.62
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-[[5-[4-(3,5-dimethoxyphenyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
CID 101902488
Methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate
CID 127053398
2-hydroxy-5-[4-(3-methylphenyl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710476
5-[4-(3-acetamidophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710481
Methyl 3-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate
CID 118710482
2-hydroxy-N-[(E)-quinoxalin-6-ylmethylideneamino]benzamide
CID 6889820
2-hydroxy-5-[4-(2-methoxyphenyl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 49798219
Methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate
CID 118710475
Methyl 3-[[2-hydroxy-5-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]benzoyl]amino]benzoate
CID 127029393
Methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
CID 127029997
Methyl 3-[[2-hydroxy-5-[4-[(pyridin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
CID 127031218
Methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate
CID 127032078

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate (CID 127053399) is methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5nccnc5c4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate?
The InChIKey is WREGKVBLEGKFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O4/c1-35-25(34)16-3-2-4-17(11-16)28-24(33)19-13-18(6-8-23(19)32)31-14-22(29-30-31)15-5-7-20-21(12-15)27-10-9-26-20/h2-14,32H,1H3,(H,28,33).
What are the key properties of methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate has a molecular weight of 466.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 127053399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).