2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline

C11H10BrF3N4 — CID 58370539

IUPAC2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
SMILESCc1nc(C(F)(F)F)nn1Cc1ccc(N)c(Br)c1
InChIInChI=1S/C11H10BrF3N4/c1-6-17-10(11(13,14)15)18-19(6)5-7-2-3-9(16)8(12)4-7/h2-4H,5,16H2,1H3
InChIKeyOTXVJTNIEATULR-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.00
Rot. Bonds2

About 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline

2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline (PubChem CID 58370539) has the molecular formula C11H10BrF3N4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
PubChem CID58370539
Molecular FormulaC11H10BrF3N4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
SMILESCc1nc(C(F)(F)F)nn1Cc1ccc(N)c(Br)c1
InChIInChI=1S/C11H10BrF3N4/c1-6-17-10(11(13,14)15)18-19(6)5-7-2-3-9(16)8(12)4-7/h2-4H,5,16H2,1H3
InChIKeyOTXVJTNIEATULR-UHFFFAOYSA-N
XLogP3.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The IUPAC name of 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline (CID 58370539) is 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline.
What is the SMILES notation for 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The canonical SMILES for 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline is Cc1nc(C(F)(F)F)nn1Cc1ccc(N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The InChIKey is OTXVJTNIEATULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4/c1-6-17-10(11(13,14)15)18-19(6)5-7-2-3-9(16)8(12)4-7/h2-4H,5,16H2,1H3.
What are the key properties of 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline has a molecular weight of 335.13 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline is sourced from PubChem (CID 58370539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).