2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one

C10H10FN3O — CID 97245767

IUPAC2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2ccccc2F)c1=O
InChIInChI=1S/C10H10FN3O/c1-13-7-12-14(10(13)15)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3
InChIKeyCYGSGLZHBDBXDL-UHFFFAOYSA-N
MW207.21 g/mol
LogP0.77
Rot. Bonds2

About 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one

2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 97245767) has the molecular formula C10H10FN3O and a molecular weight of 207.21 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID97245767
Molecular FormulaC10H10FN3O
Molecular Weight207.21 g/mol
Exact Mass207.08
IUPAC Name2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2ccccc2F)c1=O
InChIInChI=1S/C10H10FN3O/c1-13-7-12-14(10(13)15)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3
InChIKeyCYGSGLZHBDBXDL-UHFFFAOYSA-N
XLogP0.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 97245767) is 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(Cc2ccccc2F)c1=O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is CYGSGLZHBDBXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O/c1-13-7-12-14(10(13)15)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 207.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 97245767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).