2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine

C14H17F3N4 — CID 104999438

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)n1ncnc1CC(N)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17F3N4/c1-9(2)21-13(19-8-20-21)7-12(18)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9,12H,7,18H2,1-2H3
InChIKeyXGXOFOBHWQILTD-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.12
Rot. Bonds4

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

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine (PubChem CID 104999438) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
PubChem CID104999438
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)n1ncnc1CC(N)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17F3N4/c1-9(2)21-13(19-8-20-21)7-12(18)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9,12H,7,18H2,1-2H3
InChIKeyXGXOFOBHWQILTD-UHFFFAOYSA-N
XLogP3.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999756
1,1,1-trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999487
1-(4-tert-butylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999770
1-(3-methylfuran-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104804449
1-(3,6-dimethylpyridazin-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 105160449
1-(5-ethylfuran-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999574
2-(2-fluorophenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 79449251
5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole
CID 79454619
[1-(2-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105191233
1-(1-methylindazol-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 103127544
(1S)-3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103693880
2-(2-methyltetrazol-5-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 107064971

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine (CID 104999438) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine is CC(C)n1ncnc1CC(N)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is XGXOFOBHWQILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-9(2)21-13(19-8-20-21)7-12(18)10-5-3-4-6-11(10)14(15,16)17/h3-6,8-9,12H,7,18H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 298.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 104999438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).