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

C11H10BrF3N4 — CID 65484192

IUPAC4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCn1cnnc1CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3N4/c1-19-6-17-18-10(19)5-16-9-3-2-7(12)4-8(9)11(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyUPKBQUURFXFAEE-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.21
Rot. Bonds3

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

4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 65484192) has the molecular formula C11H10BrF3N4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID65484192
Molecular FormulaC11H10BrF3N4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCn1cnnc1CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3N4/c1-19-6-17-18-10(19)5-16-9-3-2-7(12)4-8(9)11(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyUPKBQUURFXFAEE-UHFFFAOYSA-N
XLogP3.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline (CID 65484192) is 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline is Cn1cnnc1CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is UPKBQUURFXFAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4/c1-19-6-17-18-10(19)5-16-9-3-2-7(12)4-8(9)11(13,14)15/h2-4,6,16H,5H2,1H3.
What are the key properties of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 335.13 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65484192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).