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

C11H12FN3O — CID 2783300

IUPAC3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(-c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C11H12FN3O/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,14,16)
InChIKeyFHDIQBZLXBPVPV-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.79
Rot. Bonds3

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

3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2783300) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2783300
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(-c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C11H12FN3O/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,14,16)
InChIKeyFHDIQBZLXBPVPV-UHFFFAOYSA-N
XLogP1.79
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 2783300) is 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(-c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is FHDIQBZLXBPVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,14,16).
What are the key properties of 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 221.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2783300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).