1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine

C11H14BrN5 — CID 113420709

IUPAC1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine
SMILESCCNc1nc(N)n(-c2ccc(Br)cc2C)n1
InChIInChI=1S/C11H14BrN5/c1-3-14-11-15-10(13)17(16-11)9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H3,13,14,15,16)
InChIKeyAQLBOXRKMALPQC-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.35
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine

1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine (PubChem CID 113420709) has the molecular formula C11H14BrN5 and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine
PubChem CID113420709
Molecular FormulaC11H14BrN5
Molecular Weight296.17 g/mol
Exact Mass295.04
IUPAC Name1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine
SMILESCCNc1nc(N)n(-c2ccc(Br)cc2C)n1
InChIInChI=1S/C11H14BrN5/c1-3-14-11-15-10(13)17(16-11)9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H3,13,14,15,16)
InChIKeyAQLBOXRKMALPQC-UHFFFAOYSA-N
XLogP2.35
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-methylphenyl)-5-methoxy-1,2,4-triazol-3-amine
CID 104508476
5-amino-1-(4-bromo-2-methylphenyl)-3-(ethylamino)pyrazole-4-carbonitrile
CID 102796849
2-(4-bromo-2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-amine
CID 104508479
2-(4-bromo-2-methylphenyl)-5-methylpyrazol-3-amine
CID 82091925
N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine
CID 107431168
1-(4-bromo-2-methylphenyl)-5-propyltetrazole
CID 62083280
1-(4-bromo-2-methylphenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 104509030
3-N-ethyl-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976457
4-bromo-N-ethyl-2-methylaniline
CID 23053407
2-(4-bromo-2-methylphenyl)triazol-4-amine
CID 104509118
1-(4-bromo-2-methylphenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102826426
3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 104509106

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine (CID 113420709) is 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine is CCNc1nc(N)n(-c2ccc(Br)cc2C)n1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine?
The InChIKey is AQLBOXRKMALPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5/c1-3-14-11-15-10(13)17(16-11)9-5-4-8(12)6-7(9)2/h4-6H,3H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine?
1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine has a molecular weight of 296.17 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-N-ethyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 113420709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).