ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate

C19H17N3O4 — CID 118711693

IUPACethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O4/c1-2-24-19(23)17-18(14-8-9-15-16(10-14)26-12-25-15)22(21-20-17)11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyCOACAQXAKJVJDT-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.90
Rot. Bonds5

About ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate

ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate (PubChem CID 118711693) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate
PubChem CID118711693
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Nameethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O4/c1-2-24-19(23)17-18(14-8-9-15-16(10-14)26-12-25-15)22(21-20-17)11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyCOACAQXAKJVJDT-UHFFFAOYSA-N
XLogP2.90
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate (CID 118711693) is ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccccc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate?
The InChIKey is COACAQXAKJVJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-24-19(23)17-18(14-8-9-15-16(10-14)26-12-25-15)22(21-20-17)11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate?
ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 118711693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).