methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate

C20H18N4O2 — CID 75512732

IUPACmethyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NCc3ncnn3C)c2)c1
InChIInChI=1S/C20H18N4O2/c1-24-19(22-14-23-24)13-21-18-8-4-6-16(12-18)10-9-15-5-3-7-17(11-15)20(25)26-2/h3-8,11-12,14,21H,13H2,1-2H3
InChIKeyUHTIHHKHHFZHBW-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate (PubChem CID 75512732) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate
PubChem CID75512732
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Namemethyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NCc3ncnn3C)c2)c1
InChIInChI=1S/C20H18N4O2/c1-24-19(22-14-23-24)13-21-18-8-4-6-16(12-18)10-9-15-5-3-7-17(11-15)20(25)26-2/h3-8,11-12,14,21H,13H2,1-2H3
InChIKeyUHTIHHKHHFZHBW-UHFFFAOYSA-N
XLogP2.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.61
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-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
CID 78823596
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46539284
methyl 3-[2-[3-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 30750673
methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 55531556
methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66411900
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate (CID 75512732) is methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NCc3ncnn3C)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate?
The InChIKey is UHTIHHKHHFZHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-24-19(22-14-23-24)13-21-18-8-4-6-16(12-18)10-9-15-5-3-7-17(11-15)20(25)26-2/h3-8,11-12,14,21H,13H2,1-2H3.
What are the key properties of methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate has a molecular weight of 346.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 75512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).