3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one

C8H6FN3O — CID 135519035

IUPAC3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C8H6FN3O/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeyUIDXXXSBDNXZBG-UHFFFAOYSA-N
MW179.15 g/mol
LogP0.90
Rot. Bonds1

About 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135519035) has the molecular formula C8H6FN3O and a molecular weight of 179.15 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135519035
Molecular FormulaC8H6FN3O
Molecular Weight179.15 g/mol
Exact Mass179.05
IUPAC Name3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C8H6FN3O/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeyUIDXXXSBDNXZBG-UHFFFAOYSA-N
XLogP0.90
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135519035) is 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UIDXXXSBDNXZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13).
What are the key properties of 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 179.15 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135519035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).