3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C18H13F3N6O — CID 59436255

IUPAC3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(C(F)(F)F)c2)nc1C1=NNNN1c1ccccc1
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)12-5-4-8-14(11-12)26-10-9-15(28)16(23-26)17-22-24-25-27(17)13-6-2-1-3-7-13/h1-11,24-25H
InChIKeyUPPUVGQTOFLPGT-UHFFFAOYSA-N
MW386.34 g/mol
LogP2.44
Rot. Bonds3

About 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 59436255) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID59436255
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(C(F)(F)F)c2)nc1C1=NNNN1c1ccccc1
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)12-5-4-8-14(11-12)26-10-9-15(28)16(23-26)17-22-24-25-27(17)13-6-2-1-3-7-13/h1-11,24-25H
InChIKeyUPPUVGQTOFLPGT-UHFFFAOYSA-N
XLogP2.44
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 59436255) is 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1C1=NNNN1c1ccccc1.
What is the InChIKey of 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is UPPUVGQTOFLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c19-18(20,21)12-5-4-8-14(11-12)26-10-9-15(28)16(23-26)17-22-24-25-27(17)13-6-2-1-3-7-13/h1-11,24-25H.
What are the key properties of 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 386.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 59436255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).