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

C12H10F3N5 — CID 75523743

IUPAC5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(CNc2ccc(C(F)(F)F)c(C#N)c2)n1
InChIInChI=1S/C12H10F3N5/c1-20-7-18-11(19-20)6-17-9-2-3-10(12(13,14)15)8(4-9)5-16/h2-4,7,17H,6H2,1H3
InChIKeyJEWJCSUABRTIJT-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.32
Rot. Bonds3

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

5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 75523743) has the molecular formula C12H10F3N5 and a molecular weight of 281.24 g/mol. Its IUPAC name is 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID75523743
Molecular FormulaC12H10F3N5
Molecular Weight281.24 g/mol
Exact Mass281.09
IUPAC Name5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(CNc2ccc(C(F)(F)F)c(C#N)c2)n1
InChIInChI=1S/C12H10F3N5/c1-20-7-18-11(19-20)6-17-9-2-3-10(12(13,14)15)8(4-9)5-16/h2-4,7,17H,6H2,1H3
InChIKeyJEWJCSUABRTIJT-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

5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 83090353
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103883747
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 107269026
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 103883605
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 75523743) is 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile is Cn1cnc(CNc2ccc(C(F)(F)F)c(C#N)c2)n1.
What is the InChIKey of 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JEWJCSUABRTIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5/c1-20-7-18-11(19-20)6-17-9-2-3-10(12(13,14)15)8(4-9)5-16/h2-4,7,17H,6H2,1H3.
What are the key properties of 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(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 5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 75523743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).