methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate

C17H12FN3O4 — CID 134811716

IUPACmethyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12FN3O4/c1-23-17(22)15-16(10-2-7-13-14(8-10)25-9-24-13)21(20-19-15)12-5-3-11(18)4-6-12/h2-8H,9H2,1H3
InChIKeyNKLKQFDAIUXQKB-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.59
Rot. Bonds3

About methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate

methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate (PubChem CID 134811716) has the molecular formula C17H12FN3O4 and a molecular weight of 341.30 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate
PubChem CID134811716
Molecular FormulaC17H12FN3O4
Molecular Weight341.30 g/mol
Exact Mass341.08
IUPAC Namemethyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12FN3O4/c1-23-17(22)15-16(10-2-7-13-14(8-10)25-9-24-13)21(20-19-15)12-5-3-11(18)4-6-12/h2-8H,9H2,1H3
InChIKeyNKLKQFDAIUXQKB-UHFFFAOYSA-N
XLogP2.59
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate (CID 134811716) is methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate?
The InChIKey is NKLKQFDAIUXQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4/c1-23-17(22)15-16(10-2-7-13-14(8-10)25-9-24-13)21(20-19-15)12-5-3-11(18)4-6-12/h2-8H,9H2,1H3.
What are the key properties of methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate?
methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate has a molecular weight of 341.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 134811716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).