N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide

C12H15FN4O3S — CID 50978113

IUPACN-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1n[nH]c(=O)n1Cc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C12H15FN4O3S/c1-16(21(2,19)20)8-11-14-15-12(18)17(11)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3,(H,15,18)
InChIKeyXJNAJNPDFAYKRZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.15
Rot. Bonds5

About N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide

N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 50978113) has the molecular formula C12H15FN4O3S and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
PubChem CID50978113
Molecular FormulaC12H15FN4O3S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC NameN-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1n[nH]c(=O)n1Cc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C12H15FN4O3S/c1-16(21(2,19)20)8-11-14-15-12(18)17(11)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3,(H,15,18)
InChIKeyXJNAJNPDFAYKRZ-UHFFFAOYSA-N
XLogP0.15
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide (CID 50978113) is N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide is CN(Cc1n[nH]c(=O)n1Cc1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is XJNAJNPDFAYKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3S/c1-16(21(2,19)20)8-11-14-15-12(18)17(11)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3,(H,15,18).
What are the key properties of N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 50978113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).