methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine

C16H16F3N5O2S — CID 22226767

IUPACmethanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
SMILESCN.CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccccc2)nc1
InChIInChI=1S/C15H11F3N4O2S.CH5N/c1-25(23,24)11-7-8-12(19-9-11)22-13(10-5-3-2-4-6-10)20-14(21-22)15(16,17)18;1-2/h2-9H,1H3;2H2,1H3
InChIKeyVUTKCFFKZRKHNA-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.33
Rot. Bonds3

About methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine

methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine (PubChem CID 22226767) has the molecular formula C16H16F3N5O2S and a molecular weight of 399.40 g/mol. Its IUPAC name is methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine.

Molecular Properties

Compound Namemethanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
PubChem CID22226767
Molecular FormulaC16H16F3N5O2S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC Namemethanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
SMILESCN.CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccccc2)nc1
InChIInChI=1S/C15H11F3N4O2S.CH5N/c1-25(23,24)11-7-8-12(19-9-11)22-13(10-5-3-2-4-6-10)20-14(21-22)15(16,17)18;1-2/h2-9H,1H3;2H2,1H3
InChIKeyVUTKCFFKZRKHNA-UHFFFAOYSA-N
XLogP2.33
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine?
The IUPAC name of methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine (CID 22226767) is methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine.
What is the SMILES notation for methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine?
The canonical SMILES for methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine is CN.CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccccc2)nc1.
What is the InChIKey of methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine?
The InChIKey is VUTKCFFKZRKHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S.CH5N/c1-25(23,24)11-7-8-12(19-9-11)22-13(10-5-3-2-4-6-10)20-14(21-22)15(16,17)18;1-2/h2-9H,1H3;2H2,1H3.
What are the key properties of methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine?
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine has a molecular weight of 399.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine is sourced from PubChem (CID 22226767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).