4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

C13H12F3N5 — CID 62117730

IUPAC4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1nncn1C
InChIInChI=1S/C13H12F3N5/c1-8(12-20-18-7-21(12)2)19-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,7-8,19H,1-2H3
InChIKeyCABWONMUBBTSRE-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.88
Rot. Bonds3

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

4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 62117730) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID62117730
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1nncn1C
InChIInChI=1S/C13H12F3N5/c1-8(12-20-18-7-21(12)2)19-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,7-8,19H,1-2H3
InChIKeyCABWONMUBBTSRE-UHFFFAOYSA-N
XLogP2.88
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (CID 62117730) is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is CC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1nncn1C.
What is the InChIKey of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CABWONMUBBTSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c1-8(12-20-18-7-21(12)2)19-10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,7-8,19H,1-2H3.
What are the key properties of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62117730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).