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

C12H10F3N5 — CID 62117165

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3N5/c1-20-7-18-19-11(20)6-17-10-3-2-9(12(13,14)15)4-8(10)5-16/h2-4,7,17H,6H2,1H3
InChIKeyGDSSFTYMOHSTEI-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.32
Rot. Bonds3

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

2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 62117165) has the molecular formula C12H10F3N5 and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID62117165
Molecular FormulaC12H10F3N5
Molecular Weight281.24 g/mol
Exact Mass281.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3N5/c1-20-7-18-19-11(20)6-17-10-3-2-9(12(13,14)15)4-8(10)5-16/h2-4,7,17H,6H2,1H3
InChIKeyGDSSFTYMOHSTEI-UHFFFAOYSA-N
XLogP2.32
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63330031
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911129
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 65484192
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133449070
2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556056
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 107143469
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556069
2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133373774

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 62117165) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is Cn1cnnc1CNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is GDSSFTYMOHSTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5/c1-20-7-18-19-11(20)6-17-10-3-2-9(12(13,14)15)4-8(10)5-16/h2-4,7,17H,6H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 281.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62117165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).