N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide

C12H14F3N5O2S — CID 167971944

IUPACN-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide
SMILESCN(CCn1cc(-c2ccc(C(F)(F)F)cn2)nn1)S(C)(=O)=O
InChIInChI=1S/C12H14F3N5O2S/c1-19(23(2,21)22)5-6-20-8-11(17-18-20)10-4-3-9(7-16-10)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDOZXZIJDUIEGOG-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.25
Rot. Bonds5

About N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide

N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide (PubChem CID 167971944) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide
PubChem CID167971944
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC NameN-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide
SMILESCN(CCn1cc(-c2ccc(C(F)(F)F)cn2)nn1)S(C)(=O)=O
InChIInChI=1S/C12H14F3N5O2S/c1-19(23(2,21)22)5-6-20-8-11(17-18-20)10-4-3-9(7-16-10)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDOZXZIJDUIEGOG-UHFFFAOYSA-N
XLogP1.25
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide (CID 167971944) is N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide is CN(CCn1cc(-c2ccc(C(F)(F)F)cn2)nn1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is DOZXZIJDUIEGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c1-19(23(2,21)22)5-6-20-8-11(17-18-20)10-4-3-9(7-16-10)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide?
N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 349.34 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 167971944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).