4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile

C13H12F3N5 — CID 65484565

IUPAC4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(C)N)nnn1-c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N5/c1-7(18)12-8(2)21(20-19-12)10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,7H,18H2,1-2H3
InChIKeyBDWPFBCLSACYIW-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.49
Rot. Bonds2

About 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 65484565) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID65484565
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(C)N)nnn1-c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N5/c1-7(18)12-8(2)21(20-19-12)10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,7H,18H2,1-2H3
InChIKeyBDWPFBCLSACYIW-UHFFFAOYSA-N
XLogP2.49
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine
CID 64855886
1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671319
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 107451687
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
1-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]ethanamine
CID 62254228
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile
CID 11702559
1-(5-methyl-1-quinolin-6-yltriazol-4-yl)ethanamine
CID 55097451
4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
CID 115315825
4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile
CID 67180702
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62949944
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 65484565) is 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1c(C(C)N)nnn1-c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BDWPFBCLSACYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c1-7(18)12-8(2)21(20-19-12)10-4-3-9(6-17)11(5-10)13(14,15)16/h3-5,7H,18H2,1-2H3.
What are the key properties of 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65484565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).