5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile

C16H17F3N6O2S — CID 162560547

IUPAC5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)N1CCN(Cc2ncnn2-c2ccc(C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C16H17F3N6O2S/c1-28(26,27)24-6-4-23(5-7-24)10-15-21-11-22-25(15)13-2-3-14(16(17,18)19)12(8-13)9-20/h2-3,8,11H,4-7,10H2,1H3
InChIKeyTUKGUIKMJOFYNL-UHFFFAOYSA-N
MW414.41 g/mol
LogP1.23
Rot. Bonds4

About 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile

5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162560547) has the molecular formula C16H17F3N6O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID162560547
Molecular FormulaC16H17F3N6O2S
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)N1CCN(Cc2ncnn2-c2ccc(C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C16H17F3N6O2S/c1-28(26,27)24-6-4-23(5-7-24)10-15-21-11-22-25(15)13-2-3-14(16(17,18)19)12(8-13)9-20/h2-3,8,11H,4-7,10H2,1H3
InChIKeyTUKGUIKMJOFYNL-UHFFFAOYSA-N
XLogP1.23
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 162560547) is 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile is CS(=O)(=O)N1CCN(Cc2ncnn2-c2ccc(C(F)(F)F)c(C#N)c2)CC1.
What is the InChIKey of 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is TUKGUIKMJOFYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2S/c1-28(26,27)24-6-4-23(5-7-24)10-15-21-11-22-25(15)13-2-3-14(16(17,18)19)12(8-13)9-20/h2-3,8,11H,4-7,10H2,1H3.
What are the key properties of 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 414.41 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162560547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).