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

C13H15F3N4O2S — CID 71854447

IUPACN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C13H15F3N4O2S/c1-9-17-12(19-18-9)7-20(2)23(21,22)8-10-4-3-5-11(6-10)13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyKXRKDRZTOBAPBB-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.09
Rot. Bonds5

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

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 71854447) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID71854447
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C13H15F3N4O2S/c1-9-17-12(19-18-9)7-20(2)23(21,22)8-10-4-3-5-11(6-10)13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyKXRKDRZTOBAPBB-UHFFFAOYSA-N
XLogP2.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 71854447) is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is Cc1nc(CN(C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is KXRKDRZTOBAPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-9-17-12(19-18-9)7-20(2)23(21,22)8-10-4-3-5-11(6-10)13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 348.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 71854447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).