methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate

C26H20N4O3 — CID 46539284

IUPACmethyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(Cn4cncn4)cc3)c2)c1
InChIInChI=1S/C26H20N4O3/c1-33-26(32)23-6-2-4-19(14-23)8-9-20-5-3-7-24(15-20)29-25(31)22-12-10-21(11-13-22)16-30-18-27-17-28-30/h2-7,10-15,17-18H,16H2,1H3,(H,29,31)
InChIKeyNVALJKNJAYHURF-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate (PubChem CID 46539284) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
PubChem CID46539284
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Namemethyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(Cn4cncn4)cc3)c2)c1
InChIInChI=1S/C26H20N4O3/c1-33-26(32)23-6-2-4-19(14-23)8-9-20-5-3-7-24(15-20)29-25(31)22-12-10-21(11-13-22)16-30-18-27-17-28-30/h2-7,10-15,17-18H,16H2,1H3,(H,29,31)
InChIKeyNVALJKNJAYHURF-UHFFFAOYSA-N
XLogP3.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24590803
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate
CID 43049325
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 43073180
methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 30750673
methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71196168
N-(2-ethylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate (CID 46539284) is methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(Cn4cncn4)cc3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is NVALJKNJAYHURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-33-26(32)23-6-2-4-19(14-23)8-9-20-5-3-7-24(15-20)29-25(31)22-12-10-21(11-13-22)16-30-18-27-17-28-30/h2-7,10-15,17-18H,16H2,1H3,(H,29,31).
What are the key properties of methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 436.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 46539284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).