4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one

C10H11FN4O — CID 82841703

IUPAC4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one
SMILESCNc1nn(C)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C10H11FN4O/c1-12-9-13-14(2)10(16)15(9)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKeyXECKQDCLHLQGRB-UHFFFAOYSA-N
MW222.22 g/mol
LogP0.75
Rot. Bonds2

About 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one

4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one (PubChem CID 82841703) has the molecular formula C10H11FN4O and a molecular weight of 222.22 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one
PubChem CID82841703
Molecular FormulaC10H11FN4O
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one
SMILESCNc1nn(C)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C10H11FN4O/c1-12-9-13-14(2)10(16)15(9)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKeyXECKQDCLHLQGRB-UHFFFAOYSA-N
XLogP0.75
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one (CID 82841703) is 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one is CNc1nn(C)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one?
The InChIKey is XECKQDCLHLQGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O/c1-12-9-13-14(2)10(16)15(9)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13).
What are the key properties of 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one?
4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one has a molecular weight of 222.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one is sourced from PubChem (CID 82841703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).