(5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine

C15H12BrFN4 — CID 114894453

IUPAC(5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine
SMILESNC(c1cc(Br)ccc1F)c1cnnn1-c1ccccc1
InChIInChI=1S/C15H12BrFN4/c16-10-6-7-13(17)12(8-10)15(18)14-9-19-20-21(14)11-4-2-1-3-5-11/h1-9,15H,18H2
InChIKeyQOCGVGHJPNEUNI-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.22
Rot. Bonds3

About (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine

(5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine (PubChem CID 114894453) has the molecular formula C15H12BrFN4 and a molecular weight of 347.19 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine
PubChem CID114894453
Molecular FormulaC15H12BrFN4
Molecular Weight347.19 g/mol
Exact Mass346.02
IUPAC Name(5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine
SMILESNC(c1cc(Br)ccc1F)c1cnnn1-c1ccccc1
InChIInChI=1S/C15H12BrFN4/c16-10-6-7-13(17)12(8-10)15(18)14-9-19-20-21(14)11-4-2-1-3-5-11/h1-9,15H,18H2
InChIKeyQOCGVGHJPNEUNI-UHFFFAOYSA-N
XLogP3.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-(3-phenyltriazol-4-yl)methanamine
CID 114686892
(3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine
CID 105043263
(2-iodophenyl)-(3-phenyltriazol-4-yl)methanamine
CID 105043267
(5-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanol
CID 115835877
(2,5-dichlorothiophen-3-yl)-(3-phenyltriazol-4-yl)methanamine
CID 107969139
(5-fluoro-2-pyridinyl)-(3-phenyltriazol-4-yl)methanamine
CID 114688571
(2,5-dibromophenyl)-(2-phenylpyrazol-3-yl)methanamine
CID 107332044
(3,4-difluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684827
(5-methylpyrimidin-2-yl)-(3-phenyltriazol-4-yl)methanamine
CID 114688939
4-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-phenylpyrazole
CID 63441722
(3-methoxy-4-pyridinyl)-(3-phenyltriazol-4-yl)methanamine
CID 105066080
1-[4-fluoro-3-(3-phenyltriazol-4-yl)phenyl]ethanamine
CID 114689809

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine?
The IUPAC name of (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine (CID 114894453) is (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine?
The canonical SMILES for (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine is NC(c1cc(Br)ccc1F)c1cnnn1-c1ccccc1.
What is the InChIKey of (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine?
The InChIKey is QOCGVGHJPNEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4/c16-10-6-7-13(17)12(8-10)15(18)14-9-19-20-21(14)11-4-2-1-3-5-11/h1-9,15H,18H2.
What are the key properties of (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine?
(5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine has a molecular weight of 347.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine is sourced from PubChem (CID 114894453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).