[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C12H12BrF3N4 — CID 115944139

IUPAC[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H12BrF3N4/c1-2-20-10(6-17)18-19-11(20)8-5-7(12(14,15)16)3-4-9(8)13/h3-5H,2,6,17H2,1H3
InChIKeyJJROCXBDXFZSMH-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.20
Rot. Bonds3

About [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944139) has the molecular formula C12H12BrF3N4 and a molecular weight of 349.15 g/mol. Its IUPAC name is [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID115944139
Molecular FormulaC12H12BrF3N4
Molecular Weight349.15 g/mol
Exact Mass348.02
IUPAC Name[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H12BrF3N4/c1-2-20-10(6-17)18-19-11(20)8-5-7(12(14,15)16)3-4-9(8)13/h3-5H,2,6,17H2,1H3
InChIKeyJJROCXBDXFZSMH-UHFFFAOYSA-N
XLogP3.20
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 113302151
3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399573
[5-(5-bromo-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593590
[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944151
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875
[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593445
[5-(2,3-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593586
[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593457
[5-(2,5-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593466
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944194
5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine
CID 115945516

Frequently Asked Questions

What is the IUPAC name of [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 115944139) is [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1-c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is JJROCXBDXFZSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4/c1-2-20-10(6-17)18-19-11(20)8-5-7(12(14,15)16)3-4-9(8)13/h3-5H,2,6,17H2,1H3.
What are the key properties of [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 349.15 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).