methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate

C21H18N6O3 — CID 146293959

IUPACmethyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1
InChIInChI=1S/C21H18N6O3/c1-26-13-22-11-19(26)18-12-27(25-24-18)17-8-4-5-14(10-17)20(28)23-16-7-3-6-15(9-16)21(29)30-2/h3-13H,1-2H3,(H,23,28)
InChIKeyAPJRWMOKPUNSPX-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.71
Rot. Bonds5

About methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate

methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 146293959) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate
PubChem CID146293959
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Namemethyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1
InChIInChI=1S/C21H18N6O3/c1-26-13-22-11-19(26)18-12-27(25-24-18)17-8-4-5-14(10-17)20(28)23-16-7-3-6-15(9-16)21(29)30-2/h3-13H,1-2H3,(H,23,28)
InChIKeyAPJRWMOKPUNSPX-UHFFFAOYSA-N
XLogP2.71
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate (CID 146293959) is methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1.
What is the InChIKey of methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is APJRWMOKPUNSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-26-13-22-11-19(26)18-12-27(25-24-18)17-8-4-5-14(10-17)20(28)23-16-7-3-6-15(9-16)21(29)30-2/h3-13H,1-2H3,(H,23,28).
What are the key properties of methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 402.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 146293959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).