2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

C13H12F3N5 — CID 115911129

IUPAC2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCCn1ncnc1CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H12F3N5/c1-2-21-12(19-8-20-21)7-18-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5,8,18H,2,7H2,1H3
InChIKeyQJANJEJIWFEEGZ-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.80
Rot. Bonds4

About 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115911129) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID115911129
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCCn1ncnc1CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H12F3N5/c1-2-21-12(19-8-20-21)7-18-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5,8,18H,2,7H2,1H3
InChIKeyQJANJEJIWFEEGZ-UHFFFAOYSA-N
XLogP2.80
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 62117165
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 107143469
2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133373774
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193084
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556056
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556069

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 115911129) is 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is CCn1ncnc1CNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is QJANJEJIWFEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c1-2-21-12(19-8-20-21)7-18-11-4-3-10(13(14,15)16)5-9(11)6-17/h3-5,8,18H,2,7H2,1H3.
What are the key properties of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115911129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).