2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C9H8Br2N4 — CID 63111859

IUPAC2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cc(Br)cc(Br)c2N)n[nH]1
InChIInChI=1S/C9H8Br2N4/c1-4-13-9(15-14-4)6-2-5(10)3-7(11)8(6)12/h2-3H,12H2,1H3,(H,13,14,15)
InChIKeyVKMRQZSDBZZZNW-UHFFFAOYSA-N
MW332.00 g/mol
LogP2.89
Rot. Bonds1

About 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 63111859) has the molecular formula C9H8Br2N4 and a molecular weight of 332.00 g/mol. Its IUPAC name is 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID63111859
Molecular FormulaC9H8Br2N4
Molecular Weight332.00 g/mol
Exact Mass329.91
IUPAC Name2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cc(Br)cc(Br)c2N)n[nH]1
InChIInChI=1S/C9H8Br2N4/c1-4-13-9(15-14-4)6-2-5(10)3-7(11)8(6)12/h2-3H,12H2,1H3,(H,13,14,15)
InChIKeyVKMRQZSDBZZZNW-UHFFFAOYSA-N
XLogP2.89
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.00
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-(1H-1,2,4-triazol-3-yl)aniline
CID 62072644
2-(3-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 39870501
2-(3-ethyl-1H-1,2,4-triazol-5-yl)aniline
CID 40067094
3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole
CID 43166781
2-[3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]aniline
CID 40176631
2-fluoro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 81518277
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-6-fluoroaniline
CID 81518384
2-fluoro-6-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 81518485
3-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
CID 82569255
4-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
CID 82569290
5-[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
CID 82569377
4-[[3-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 82569464

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 63111859) is 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cc(Br)cc(Br)c2N)n[nH]1.
What is the InChIKey of 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is VKMRQZSDBZZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2N4/c1-4-13-9(15-14-4)6-2-5(10)3-7(11)8(6)12/h2-3H,12H2,1H3,(H,13,14,15).
What are the key properties of 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 332.00 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63111859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).