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

C11H10BrF3N4 — CID 67798648

IUPACN-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCn1nc(Br)nc1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3N4/c1-19-9(17-10(12)18-19)6-16-8-4-2-3-7(5-8)11(13,14)15/h2-5,16H,6H2,1H3
InChIKeyCAACQBMLHOAWDE-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.21
Rot. Bonds3

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

N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 67798648) has the molecular formula C11H10BrF3N4 and a molecular weight of 335.13 g/mol. Its IUPAC name is N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID67798648
Molecular FormulaC11H10BrF3N4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC NameN-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCn1nc(Br)nc1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3N4/c1-19-9(17-10(12)18-19)6-16-8-4-2-3-7(5-8)11(13,14)15/h2-5,16H,6H2,1H3
InChIKeyCAACQBMLHOAWDE-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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Related Compounds

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 115743352
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
2-[3-(trifluoromethyl)anilino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86908675
N-[(3-bromofuran-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 106885045
6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione
CID 134101628
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 7523866
N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 29270698
N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 43811310
2-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269771
N,N-dimethyl-1-propyl-2-[[3-(trifluoromethyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 46633443
3-bromo-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 65491585
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline (CID 67798648) is N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline is Cn1nc(Br)nc1CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is CAACQBMLHOAWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4/c1-19-9(17-10(12)18-19)6-16-8-4-2-3-7(5-8)11(13,14)15/h2-5,16H,6H2,1H3.
What are the key properties of N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline?
N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(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 N-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 67798648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).