4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile

C12H10F3N5 — CID 107451687

IUPAC4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCNCc1cnnn1-c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N5/c1-17-6-10-7-18-19-20(10)9-3-2-8(5-16)11(4-9)12(13,14)15/h2-4,7,17H,6H2,1H3
InChIKeyQYMCTJYNVONWJD-UHFFFAOYSA-N
MW281.24 g/mol
LogP1.88
Rot. Bonds3

About 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 107451687) has the molecular formula C12H10F3N5 and a molecular weight of 281.24 g/mol. Its IUPAC name is 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID107451687
Molecular FormulaC12H10F3N5
Molecular Weight281.24 g/mol
Exact Mass281.09
IUPAC Name4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCNCc1cnnn1-c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N5/c1-17-6-10-7-18-19-20(10)9-3-2-8(5-16)11(4-9)12(13,14)15/h2-4,7,17H,6H2,1H3
InChIKeyQYMCTJYNVONWJD-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451547
5-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]triazole
CID 174934350
4-[5-(methylaminomethyl)triazol-1-yl]phenol
CID 117167374
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 65484565
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64782095
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62949944
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 66656244
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285

Frequently Asked Questions

What is the IUPAC name of 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 107451687) is 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile is CNCc1cnnn1-c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QYMCTJYNVONWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5/c1-17-6-10-7-18-19-20(10)9-3-2-8(5-16)11(4-9)12(13,14)15/h2-4,7,17H,6H2,1H3.
What are the key properties of 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 281.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 107451687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).