N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine

C9H11F3N6O — CID 131904166

IUPACN-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCN(Cc1nc(C(F)(F)F)no1)Cc1nncn1C
InChIInChI=1S/C9H11F3N6O/c1-17(3-6-15-13-5-18(6)2)4-7-14-8(16-19-7)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyCIGQFAAMBHSEDD-UHFFFAOYSA-N
MW276.22 g/mol
LogP0.85
Rot. Bonds4

About N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine

N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 131904166) has the molecular formula C9H11F3N6O and a molecular weight of 276.22 g/mol. Its IUPAC name is N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID131904166
Molecular FormulaC9H11F3N6O
Molecular Weight276.22 g/mol
Exact Mass276.09
IUPAC NameN-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCN(Cc1nc(C(F)(F)F)no1)Cc1nncn1C
InChIInChI=1S/C9H11F3N6O/c1-17(3-6-15-13-5-18(6)2)4-7-14-8(16-19-7)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyCIGQFAAMBHSEDD-UHFFFAOYSA-N
XLogP0.85
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 131904166) is N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine is CN(Cc1nc(C(F)(F)F)no1)Cc1nncn1C.
What is the InChIKey of N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is CIGQFAAMBHSEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6O/c1-17(3-6-15-13-5-18(6)2)4-7-14-8(16-19-7)9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 276.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methyl-1,2,4-triazol-3-yl)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 131904166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).