N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide

C11H11FN4O2 — CID 136849754

IUPACN-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccccc2F)[nH]c1=O
InChIInChI=1S/C11H11FN4O2/c1-16-11(18)14-9(15-16)10(17)13-6-7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,13,17)(H,14,15,18)
InChIKeyXNMUIDIPAXSYGQ-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.18
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide

N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (PubChem CID 136849754) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
PubChem CID136849754
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC NameN-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccccc2F)[nH]c1=O
InChIInChI=1S/C11H11FN4O2/c1-16-11(18)14-9(15-16)10(17)13-6-7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,13,17)(H,14,15,18)
InChIKeyXNMUIDIPAXSYGQ-UHFFFAOYSA-N
XLogP0.18
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849749
1-methyl-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxamide
CID 156585216
N-[(2-fluorophenyl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 110685754
N-[(2-fluorophenyl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103336844
N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849781
N-[(2-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 10889774
1-(2-aminoethyl)-N-[(2-fluorophenyl)methyl]imidazole-4-carboxamide
CID 107495694
N-[(2-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 110689474
1-[(2-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 137155270
6-fluoro-N-[(2-fluorophenyl)methyl]pyridine-2-carboxamide
CID 115496596
N-[(2-fluorophenyl)methyl]-5-(furan-2-carbonylamino)-1-methylpyrazole-3-carboxamide
CID 51999079
N-[(2-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 8870889

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (CID 136849754) is N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is Cn1nc(C(=O)NCc2ccccc2F)[nH]c1=O.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is XNMUIDIPAXSYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-16-11(18)14-9(15-16)10(17)13-6-7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,13,17)(H,14,15,18).
What are the key properties of N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 250.23 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136849754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).