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

C9H10BrN5 — CID 81472362

IUPAC5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine
SMILESCc1ccc(-c2nnc(N)n2N)cc1Br
InChIInChI=1S/C9H10BrN5/c1-5-2-3-6(4-7(5)10)8-13-14-9(11)15(8)12/h2-4H,12H2,1H3,(H2,11,14)
InChIKeyUTXJUNHYWCYTSV-UHFFFAOYSA-N
MW268.12 g/mol
LogP1.31
Rot. Bonds1

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

5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine (PubChem CID 81472362) has the molecular formula C9H10BrN5 and a molecular weight of 268.12 g/mol. Its IUPAC name is 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine
PubChem CID81472362
Molecular FormulaC9H10BrN5
Molecular Weight268.12 g/mol
Exact Mass267.01
IUPAC Name5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine
SMILESCc1ccc(-c2nnc(N)n2N)cc1Br
InChIInChI=1S/C9H10BrN5/c1-5-2-3-6(4-7(5)10)8-13-14-9(11)15(8)12/h2-4H,12H2,1H3,(H2,11,14)
InChIKeyUTXJUNHYWCYTSV-UHFFFAOYSA-N
XLogP1.31
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine (CID 81472362) is 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine is Cc1ccc(-c2nnc(N)n2N)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine?
The InChIKey is UTXJUNHYWCYTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5/c1-5-2-3-6(4-7(5)10)8-13-14-9(11)15(8)12/h2-4H,12H2,1H3,(H2,11,14).
What are the key properties of 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine?
5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine has a molecular weight of 268.12 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 81472362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).