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

C10H10BrFN4 — CID 115969661

IUPAC3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C10H10BrFN4/c1-16-6-14-15-10(16)5-13-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3
InChIKeyOHTBXNNTJXILNO-UHFFFAOYSA-N
MW285.12 g/mol
LogP2.33
Rot. Bonds3

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

3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 115969661) has the molecular formula C10H10BrFN4 and a molecular weight of 285.12 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID115969661
Molecular FormulaC10H10BrFN4
Molecular Weight285.12 g/mol
Exact Mass284.01
IUPAC Name3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C10H10BrFN4/c1-16-6-14-15-10(16)5-13-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3
InChIKeyOHTBXNNTJXILNO-UHFFFAOYSA-N
XLogP2.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
CID 62118995
3-fluoro-4-(3-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 86788070
3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 104937867
2-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 82757287
3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
CID 115693757
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 115909478
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61003649
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
1-(2-bromo-5-chlorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66159960
(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97230007

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 115969661) is 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1cnnc1CNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is OHTBXNNTJXILNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4/c1-16-6-14-15-10(16)5-13-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 285.12 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 115969661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).