2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline

C11H12BrFN4 — CID 113356631

IUPAC2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline
SMILESCc1nnc(CNc2c(F)cccc2Br)n1C
InChIInChI=1S/C11H12BrFN4/c1-7-15-16-10(17(7)2)6-14-11-8(12)4-3-5-9(11)13/h3-5,14H,6H2,1-2H3
InChIKeyOOSDMTLIRROOKL-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.64
Rot. Bonds3

About 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline

2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline (PubChem CID 113356631) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline
PubChem CID113356631
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline
SMILESCc1nnc(CNc2c(F)cccc2Br)n1C
InChIInChI=1S/C11H12BrFN4/c1-7-15-16-10(17(7)2)6-14-11-8(12)4-3-5-9(11)13/h3-5,14H,6H2,1-2H3
InChIKeyOOSDMTLIRROOKL-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-bromo-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 107598333
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
CID 43524691
2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-6-fluoroaniline
CID 107598490
2-bromo-6-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 107597956
2-bromo-N-[(2,3-difluorophenyl)methyl]-6-fluoroaniline
CID 107598130
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
2-bromo-6-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746575
(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81383502
2-bromo-N-[(2,6-dichlorophenyl)methyl]-6-fluoroaniline
CID 107598297
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
2-bromo-6-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 107598583

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline?
The IUPAC name of 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline (CID 113356631) is 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline is Cc1nnc(CNc2c(F)cccc2Br)n1C.
What is the InChIKey of 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline?
The InChIKey is OOSDMTLIRROOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c1-7-15-16-10(17(7)2)6-14-11-8(12)4-3-5-9(11)13/h3-5,14H,6H2,1-2H3.
What are the key properties of 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline?
2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-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 2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline is sourced from PubChem (CID 113356631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).