2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C12H11F3N6 — CID 78966035

IUPAC2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(Nc1nc(C(F)(F)F)ccc1C#N)c1nncn1C
InChIInChI=1S/C12H11F3N6/c1-7(11-20-17-6-21(11)2)18-10-8(5-16)3-4-9(19-10)12(13,14)15/h3-4,6-7H,1-2H3,(H,18,19)
InChIKeySXPYRFUOSRCWJU-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.27
Rot. Bonds3

About 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 78966035) has the molecular formula C12H11F3N6 and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID78966035
Molecular FormulaC12H11F3N6
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(Nc1nc(C(F)(F)F)ccc1C#N)c1nncn1C
InChIInChI=1S/C12H11F3N6/c1-7(11-20-17-6-21(11)2)18-10-8(5-16)3-4-9(19-10)12(13,14)15/h3-4,6-7H,1-2H3,(H,18,19)
InChIKeySXPYRFUOSRCWJU-UHFFFAOYSA-N
XLogP2.27
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 78966035) is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is CC(Nc1nc(C(F)(F)F)ccc1C#N)c1nncn1C.
What is the InChIKey of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SXPYRFUOSRCWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6/c1-7(11-20-17-6-21(11)2)18-10-8(5-16)3-4-9(19-10)12(13,14)15/h3-4,6-7H,1-2H3,(H,18,19).
What are the key properties of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 296.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 78966035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).