4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline

C10H8BrF3N4 — CID 65484002

IUPAC4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCc1ncn[nH]1
InChIInChI=1S/C10H8BrF3N4/c11-6-1-2-8(7(3-6)10(12,13)14)15-4-9-16-5-17-18-9/h1-3,5,15H,4H2,(H,16,17,18)
InChIKeyUIRKXRJPPVDBAQ-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.20
Rot. Bonds3

About 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 65484002) has the molecular formula C10H8BrF3N4 and a molecular weight of 321.10 g/mol. Its IUPAC name is 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID65484002
Molecular FormulaC10H8BrF3N4
Molecular Weight321.10 g/mol
Exact Mass319.99
IUPAC Name4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCc1ncn[nH]1
InChIInChI=1S/C10H8BrF3N4/c11-6-1-2-8(7(3-6)10(12,13)14)15-4-9-16-5-17-18-9/h1-3,5,15H,4H2,(H,16,17,18)
InChIKeyUIRKXRJPPVDBAQ-UHFFFAOYSA-N
XLogP3.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Bromo-2-(1H-1,2,4-triazol-3-yl)aniline
CID 62072644
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline
CID 22493236
5-Bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile
CID 75519984
5-Bromo-4-fluoro-2-methyl-N-[(2-methyl-1,2,4-triazol-3-YL)methyl]aniline
CID 99831907
1-(1H-1,2,4-triazol-5-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 53516447
1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54885314
4-bromo-N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 54976624
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
CID 55062766
1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine
CID 55109054
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 60790481
1-(5-bromo-2-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60977811
1-(3-bromo-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978349

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline (CID 65484002) is 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCc1ncn[nH]1.
What is the InChIKey of 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is UIRKXRJPPVDBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N4/c11-6-1-2-8(7(3-6)10(12,13)14)15-4-9-16-5-17-18-9/h1-3,5,15H,4H2,(H,16,17,18).
What are the key properties of 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 321.10 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65484002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).