2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one

C13H11F2N5O — CID 97245766

IUPAC2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2ccn(-c3c(F)cccc3F)n2)c1=O
InChIInChI=1S/C13H11F2N5O/c1-18-8-16-20(13(18)21)7-9-5-6-19(17-9)12-10(14)3-2-4-11(12)15/h2-6,8H,7H2,1H3
InChIKeySHDCNDJPFYKSJC-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.09
Rot. Bonds3

About 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one

2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 97245766) has the molecular formula C13H11F2N5O and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID97245766
Molecular FormulaC13H11F2N5O
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2ccn(-c3c(F)cccc3F)n2)c1=O
InChIInChI=1S/C13H11F2N5O/c1-18-8-16-20(13(18)21)7-9-5-6-19(17-9)12-10(14)3-2-4-11(12)15/h2-6,8H,7H2,1H3
InChIKeySHDCNDJPFYKSJC-UHFFFAOYSA-N
XLogP1.09
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one (CID 97245766) is 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(Cc2ccn(-c3c(F)cccc3F)n2)c1=O.
What is the InChIKey of 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is SHDCNDJPFYKSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O/c1-18-8-16-20(13(18)21)7-9-5-6-19(17-9)12-10(14)3-2-4-11(12)15/h2-6,8H,7H2,1H3.
What are the key properties of 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 291.26 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 97245766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).