1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine

C9H8BrFN4 — CID 165479866

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(Cc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C9H8BrFN4/c10-7-2-1-6(3-8(7)11)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14)
InChIKeyCOIMQXMWMXLUIR-UHFFFAOYSA-N
MW271.09 g/mol
LogP1.81
Rot. Bonds2

About 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine

1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 165479866) has the molecular formula C9H8BrFN4 and a molecular weight of 271.09 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine
PubChem CID165479866
Molecular FormulaC9H8BrFN4
Molecular Weight271.09 g/mol
Exact Mass269.99
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(Cc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C9H8BrFN4/c10-7-2-1-6(3-8(7)11)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14)
InChIKeyCOIMQXMWMXLUIR-UHFFFAOYSA-N
XLogP1.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-3-fluorophenyl)methyl]-5-methylimidazol-2-amine
CID 81446913
[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82924780
1-[(3,4-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 82935002
1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
CID 47295802
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 81436670
2-(4-bromo-3-fluorophenyl)ethanamine
CID 66915310
8-[(4-bromo-3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 81436346
1-[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359676
O-[(4-bromo-3-fluorophenyl)methyl]hydroxylamine
CID 117313669
1-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 81437105
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950536
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-bromo-4-fluorophenyl)acetamide
CID 113451838

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine (CID 165479866) is 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine is Nc1ncn(Cc2ccc(Br)c(F)c2)n1.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is COIMQXMWMXLUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN4/c10-7-2-1-6(3-8(7)11)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14).
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine?
1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 271.09 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 165479866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).