2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine

C12H13F3N4 — CID 82568218

IUPAC2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1n[nH]c(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4/c13-12(14,15)9-4-2-1-3-8(9)7-11-17-10(5-6-16)18-19-11/h1-4H,5-7,16H2,(H,17,18,19)
InChIKeyPAYRGNAKZBHBLY-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.92
Rot. Bonds4

About 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine

2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 82568218) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID82568218
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1n[nH]c(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4/c13-12(14,15)9-4-2-1-3-8(9)7-11-17-10(5-6-16)18-19-11/h1-4H,5-7,16H2,(H,17,18,19)
InChIKeyPAYRGNAKZBHBLY-UHFFFAOYSA-N
XLogP1.92
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568579
[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82568174
2-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]ethanamine
CID 115083960
2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 96663708
3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82480480
2-chloro-5-methoxy-4-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568927
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 62951893
2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62951887
2-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 150949488
2-[5-(1,3-thiazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568205
[2-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanamine
CID 117135042

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 82568218) is 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine is NCCc1n[nH]c(Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is PAYRGNAKZBHBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c13-12(14,15)9-4-2-1-3-8(9)7-11-17-10(5-6-16)18-19-11/h1-4H,5-7,16H2,(H,17,18,19).
What are the key properties of 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 270.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 82568218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).