ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate

C17H16FN5O4 — CID 90450623

IUPACethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate
SMILESCCOC(=O)Oc1ccc(OCc2c(C)nnn2-c2ccc(F)cc2)nn1
InChIInChI=1S/C17H16FN5O4/c1-3-25-17(24)27-16-9-8-15(20-21-16)26-10-14-11(2)19-22-23(14)13-6-4-12(18)5-7-13/h4-9H,3,10H2,1-2H3
InChIKeyQVGWXYMQWYCDSH-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.62
Rot. Bonds6

About ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate

ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate (PubChem CID 90450623) has the molecular formula C17H16FN5O4 and a molecular weight of 373.34 g/mol. Its IUPAC name is ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate.

Molecular Properties

Compound Nameethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate
PubChem CID90450623
Molecular FormulaC17H16FN5O4
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Nameethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate
SMILESCCOC(=O)Oc1ccc(OCc2c(C)nnn2-c2ccc(F)cc2)nn1
InChIInChI=1S/C17H16FN5O4/c1-3-25-17(24)27-16-9-8-15(20-21-16)26-10-14-11(2)19-22-23(14)13-6-4-12(18)5-7-13/h4-9H,3,10H2,1-2H3
InChIKeyQVGWXYMQWYCDSH-UHFFFAOYSA-N
XLogP2.62
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate?
The IUPAC name of ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate (CID 90450623) is ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate.
What is the SMILES notation for ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate?
The canonical SMILES for ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate is CCOC(=O)Oc1ccc(OCc2c(C)nnn2-c2ccc(F)cc2)nn1.
What is the InChIKey of ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate?
The InChIKey is QVGWXYMQWYCDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O4/c1-3-25-17(24)27-16-9-8-15(20-21-16)26-10-14-11(2)19-22-23(14)13-6-4-12(18)5-7-13/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate?
ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate has a molecular weight of 373.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [6-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl] carbonate is sourced from PubChem (CID 90450623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).