methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate

C23H17N5O6 — CID 127053398

IUPACmethyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cccc([N+](=O)[O-])c4)nn3)ccc2O)c1
InChIInChI=1S/C23H17N5O6/c1-34-23(31)15-5-2-6-16(10-15)24-22(30)19-12-17(8-9-21(19)29)27-13-20(25-26-27)14-4-3-7-18(11-14)28(32)33/h2-13,29H,1H3,(H,24,30)
InChIKeyRQIXHIBVDPXAFP-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.59
Rot. Bonds6

About methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate

methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 127053398) has the molecular formula C23H17N5O6 and a molecular weight of 459.42 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate
PubChem CID127053398
Molecular FormulaC23H17N5O6
Molecular Weight459.42 g/mol
Exact Mass459.12
IUPAC Namemethyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cccc([N+](=O)[O-])c4)nn3)ccc2O)c1
InChIInChI=1S/C23H17N5O6/c1-34-23(31)15-5-2-6-16(10-15)24-22(30)19-12-17(8-9-21(19)29)27-13-20(25-26-27)14-4-3-7-18(11-14)28(32)33/h2-13,29H,1H3,(H,24,30)
InChIKeyRQIXHIBVDPXAFP-UHFFFAOYSA-N
XLogP3.59
TPSA149.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[[5-[4-(3,5-dimethoxyphenyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
CID 101902488
5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710418
Methyl 3-[[5-[4-(1,3-benzodioxol-5-yl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
CID 127031807
Methyl 3-[[2-hydroxy-5-(4-quinoxalin-6-yltriazol-1-yl)benzoyl]amino]benzoate
CID 127053399
3-Phenylpropyl 5-[4-(2,5-dihydroxyphenyl)triazol-1-yl]-2-hydroxybenzoate
CID 136016465
5-[4-(4-cyanophenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710421
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-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
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-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate (CID 127053398) is methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cccc([N+](=O)[O-])c4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is RQIXHIBVDPXAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O6/c1-34-23(31)15-5-2-6-16(10-15)24-22(30)19-12-17(8-9-21(19)29)27-13-20(25-26-27)14-4-3-7-18(11-14)28(32)33/h2-13,29H,1H3,(H,24,30).
What are the key properties of methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-[4-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 459.42 g/mol, XLogP of 3.59, 6 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-(3-nitrophenyl)triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 127053398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).