1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide

C32H31BrCuF3N12 — CID 162199394

IUPAC1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide
SMILESCC.Cc1ncnn1-c1cc(F)ccc1Br.Cc1ncnn1-c1cc(F)ccc1C#N.Cc1ncnn1-c1cc(F)ccc1CN.[C-]#N.[Cu+]
InChIInChI=1S/C10H11FN4.C10H7FN4.C9H7BrFN3.C2H6.CN.Cu/c2*1-7-13-6-14-15(7)10-4-9(11)3-2-8(10)5-12;1-6-12-5-13-14(6)9-4-7(11)2-3-8(9)10;2*1-2;/h2-4,6H,5,12H2,1H3;2-4,6H,1H3;2-5H,1H3;1-2H3;;/q;;;;-1;+1
InChIKeyMMALYXQBZYIQPH-UHFFFAOYSA-N
MW784.13 g/mol
LogP6.36
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide

1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide (PubChem CID 162199394) has the molecular formula C32H31BrCuF3N12 and a molecular weight of 784.13 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide
PubChem CID162199394
Molecular FormulaC32H31BrCuF3N12
Molecular Weight784.13 g/mol
Exact Mass782.12
IUPAC Name1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide
SMILESCC.Cc1ncnn1-c1cc(F)ccc1Br.Cc1ncnn1-c1cc(F)ccc1C#N.Cc1ncnn1-c1cc(F)ccc1CN.[C-]#N.[Cu+]
InChIInChI=1S/C10H11FN4.C10H7FN4.C9H7BrFN3.C2H6.CN.Cu/c2*1-7-13-6-14-15(7)10-4-9(11)3-2-8(10)5-12;1-6-12-5-13-14(6)9-4-7(11)2-3-8(9)10;2*1-2;/h2-4,6H,5,12H2,1H3;2-4,6H,1H3;2-5H,1H3;1-2H3;;/q;;;;-1;+1
InChIKeyMMALYXQBZYIQPH-UHFFFAOYSA-N
XLogP6.36
TPSA165.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.13
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide with MolForge

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Related Compounds

1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;molecular nitrogen
CID 141178204
[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylhydrazine
CID 71069724
[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methanamine
CID 21069905
2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride
CID 67439483
1-(2-bromo-5-fluorophenyl)-5-methylpyrazole
CID 172608601
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride
CID 146194960
4-fluoro-2-pyrazol-1-ylbenzonitrile
CID 21069916
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
CID 114253268
4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114014266

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide (CID 162199394) is 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide is CC.Cc1ncnn1-c1cc(F)ccc1Br.Cc1ncnn1-c1cc(F)ccc1C#N.Cc1ncnn1-c1cc(F)ccc1CN.[C-]#N.[Cu+].
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide?
The InChIKey is MMALYXQBZYIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4.C10H7FN4.C9H7BrFN3.C2H6.CN.Cu/c2*1-7-13-6-14-15(7)10-4-9(11)3-2-8(10)5-12;1-6-12-5-13-14(6)9-4-7(11)2-3-8(9)10;2*1-2;/h2-4,6H,5,12H2,1H3;2-4,6H,1H3;2-5H,1H3;1-2H3;;/q;;;;-1;+1.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide?
1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide has a molecular weight of 784.13 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-5-methyl-1,2,4-triazole;copper(1+);ethane;4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)benzonitrile;[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methanamine;cyanide is sourced from PubChem (CID 162199394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).