N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline

C13H15F3N4O2S — CID 56805702

IUPACN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCC(C)n1cnnc1CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N4O2S/c1-9(2)20-8-18-19-12(20)7-17-10-5-3-4-6-11(10)23(21,22)13(14,15)16/h3-6,8-9,17H,7H2,1-2H3
InChIKeyHCKSFXMHOPUMAD-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.76
Rot. Bonds5

About N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline

N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 56805702) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID56805702
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC NameN-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCC(C)n1cnnc1CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N4O2S/c1-9(2)20-8-18-19-12(20)7-17-10-5-3-4-6-11(10)23(21,22)13(14,15)16/h3-6,8-9,17H,7H2,1-2H3
InChIKeyHCKSFXMHOPUMAD-UHFFFAOYSA-N
XLogP2.76
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline (CID 56805702) is N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline is CC(C)n1cnnc1CNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is HCKSFXMHOPUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-9(2)20-8-18-19-12(20)7-17-10-5-3-4-6-11(10)23(21,22)13(14,15)16/h3-6,8-9,17H,7H2,1-2H3.
What are the key properties of N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline?
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 348.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 56805702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).