1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide

C6H9F3N4O2S — CID 64512669

IUPAC1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4O2S/c1-4-10-5(12-11-4)3-13(2)16(14,15)6(7,8)9/h3H2,1-2H3,(H,10,11,12)
InChIKeyFBHYWOQPOMICHM-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.39
Rot. Bonds3

About 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide

1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide (PubChem CID 64512669) has the molecular formula C6H9F3N4O2S and a molecular weight of 258.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide
PubChem CID64512669
Molecular FormulaC6H9F3N4O2S
Molecular Weight258.22 g/mol
Exact Mass258.04
IUPAC Name1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H9F3N4O2S/c1-4-10-5(12-11-4)3-13(2)16(14,15)6(7,8)9/h3H2,1-2H3,(H,10,11,12)
InChIKeyFBHYWOQPOMICHM-UHFFFAOYSA-N
XLogP0.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide (CID 64512669) is 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide is Cc1nc(CN(C)S(=O)(=O)C(F)(F)F)n[nH]1.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide?
The InChIKey is FBHYWOQPOMICHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O2S/c1-4-10-5(12-11-4)3-13(2)16(14,15)6(7,8)9/h3H2,1-2H3,(H,10,11,12).
What are the key properties of 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide?
1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide has a molecular weight of 258.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 64512669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).