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

C11H12BrFN4 — CID 43524691

IUPAC4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
SMILESCc1nnc(CNc2ccc(Br)cc2F)n1C
InChIInChI=1S/C11H12BrFN4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(12)5-9(10)13/h3-5,14H,6H2,1-2H3
InChIKeyWLSCOFQVFGQMNP-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.64
Rot. Bonds3

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

4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline (PubChem CID 43524691) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
PubChem CID43524691
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
SMILESCc1nnc(CNc2ccc(Br)cc2F)n1C
InChIInChI=1S/C11H12BrFN4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(12)5-9(10)13/h3-5,14H,6H2,1-2H3
InChIKeyWLSCOFQVFGQMNP-UHFFFAOYSA-N
XLogP2.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
CID 61075747
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
CID 43524804
2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524673
2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline
CID 113356631
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663168
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
CID 62872974
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
CID 43524681
4-bromo-2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821802
4-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-fluoroaniline
CID 61020055
4-[(4-bromo-2-fluoroanilino)methyl]-2,6-dimethylphenol
CID 28932268

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline (CID 43524691) is 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline is Cc1nnc(CNc2ccc(Br)cc2F)n1C.
What is the InChIKey of 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline?
The InChIKey is WLSCOFQVFGQMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(12)5-9(10)13/h3-5,14H,6H2,1-2H3.
What are the key properties of 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline?
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline has a molecular weight of 299.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 43524691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).