ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate

C21H17N5O3 — CID 1489100

IUPACethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)c3ccc(-n4ccnc4)cc3)nn2)cc1
InChIInChI=1S/C21H17N5O3/c1-2-29-21(28)16-5-9-18(10-6-16)26-13-19(23-24-26)20(27)15-3-7-17(8-4-15)25-12-11-22-14-25/h3-14H,2H2,1H3
InChIKeyFRFUNOOCBJGWCZ-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.86
Rot. Bonds6

About ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate

ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate (PubChem CID 1489100) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate
PubChem CID1489100
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Nameethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)c3ccc(-n4ccnc4)cc3)nn2)cc1
InChIInChI=1S/C21H17N5O3/c1-2-29-21(28)16-5-9-18(10-6-16)26-13-19(23-24-26)20(27)15-3-7-17(8-4-15)25-12-11-22-14-25/h3-14H,2H2,1H3
InChIKeyFRFUNOOCBJGWCZ-UHFFFAOYSA-N
XLogP2.86
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate (CID 1489100) is ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C(=O)c3ccc(-n4ccnc4)cc3)nn2)cc1.
What is the InChIKey of ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate?
The InChIKey is FRFUNOOCBJGWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-2-29-21(28)16-5-9-18(10-6-16)26-13-19(23-24-26)20(27)15-3-7-17(8-4-15)25-12-11-22-14-25/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate?
ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate has a molecular weight of 387.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate is sourced from PubChem (CID 1489100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).