2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

C13H12F3N5 — CID 63330031

IUPAC2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1CCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H12F3N5/c1-21-8-19-20-12(21)4-5-18-11-3-2-10(13(14,15)16)6-9(11)7-17/h2-3,6,8,18H,4-5H2,1H3
InChIKeyCHRSWKFIDPXBGT-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.36
Rot. Bonds4

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

2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 63330031) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID63330031
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1CCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H12F3N5/c1-21-8-19-20-12(21)4-5-18-11-3-2-10(13(14,15)16)6-9(11)7-17/h2-3,6,8,18H,4-5H2,1H3
InChIKeyCHRSWKFIDPXBGT-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
2-[2-(4-aminopyrazol-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 115320026
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63509946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (CID 63330031) is 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is Cn1cnnc1CCNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is CHRSWKFIDPXBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c1-21-8-19-20-12(21)4-5-18-11-3-2-10(13(14,15)16)6-9(11)7-17/h2-3,6,8,18H,4-5H2,1H3.
What are the key properties of 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63330031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).