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

C16H12FN3O3 — CID 166452090

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN3O3/c17-11-2-4-12(5-3-11)20-15(18-19-16(20)21)8-10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,19,21)
InChIKeyKZSHPPRIYKJKMQ-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.02
Rot. Bonds3

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

3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 166452090) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID166452090
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN3O3/c17-11-2-4-12(5-3-11)20-15(18-19-16(20)21)8-10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,19,21)
InChIKeyKZSHPPRIYKJKMQ-UHFFFAOYSA-N
XLogP2.02
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
CID 166452094
4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50955734
3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
CID 50975593
2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one
CID 59849703
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257008
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
CID 2747122
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230784
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 1366439

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 166452090) is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KZSHPPRIYKJKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c17-11-2-4-12(5-3-11)20-15(18-19-16(20)21)8-10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,19,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 313.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 166452090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).