3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H13F2N3O — CID 166452083

IUPAC3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Cc2ccc(F)cc2F)n[nH]c1=O
InChIInChI=1S/C12H13F2N3O/c1-7(2)17-11(15-16-12(17)18)5-8-3-4-9(13)6-10(8)14/h3-4,6-7H,5H2,1-2H3,(H,16,18)
InChIKeyYMLBYWFOCPEMIZ-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.02
Rot. Bonds3

About 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 166452083) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID166452083
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Cc2ccc(F)cc2F)n[nH]c1=O
InChIInChI=1S/C12H13F2N3O/c1-7(2)17-11(15-16-12(17)18)5-8-3-4-9(13)6-10(8)14/h3-4,6-7H,5H2,1-2H3,(H,16,18)
InChIKeyYMLBYWFOCPEMIZ-UHFFFAOYSA-N
XLogP2.02
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 107524974
3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296998
3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81488522
4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
CID 50968589
3-[(2,3-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390110
4-[(1R)-1-(4-fluorophenyl)ethyl]-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
CID 50982216
[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301765
3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62884653
1-(2,4-difluorophenyl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]methanamine
CID 64687357
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698663
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 56713417

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 166452083) is 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Cc2ccc(F)cc2F)n[nH]c1=O.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is YMLBYWFOCPEMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-7(2)17-11(15-16-12(17)18)5-8-3-4-9(13)6-10(8)14/h3-4,6-7H,5H2,1-2H3,(H,16,18).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 253.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 166452083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).