1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole

C15H11Br2N3 — CID 170665250

IUPAC1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole
SMILESCc1cc(Br)ccc1-n1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C15H11Br2N3/c1-10-8-13(17)6-7-15(10)20-9-14(18-19-20)11-2-4-12(16)5-3-11/h2-9H,1H3
InChIKeyIUDHNWDOWSYGGK-UHFFFAOYSA-N
MW393.08 g/mol
LogP4.77
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole

1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole (PubChem CID 170665250) has the molecular formula C15H11Br2N3 and a molecular weight of 393.08 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole
PubChem CID170665250
Molecular FormulaC15H11Br2N3
Molecular Weight393.08 g/mol
Exact Mass390.93
IUPAC Name1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole
SMILESCc1cc(Br)ccc1-n1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C15H11Br2N3/c1-10-8-13(17)6-7-15(10)20-9-14(18-19-20)11-2-4-12(16)5-3-11/h2-9H,1H3
InChIKeyIUDHNWDOWSYGGK-UHFFFAOYSA-N
XLogP4.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole (CID 170665250) is 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole is Cc1cc(Br)ccc1-n1cc(-c2ccc(Br)cc2)nn1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole?
The InChIKey is IUDHNWDOWSYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N3/c1-10-8-13(17)6-7-15(10)20-9-14(18-19-20)11-2-4-12(16)5-3-11/h2-9H,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole?
1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole has a molecular weight of 393.08 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-4-(4-bromophenyl)triazole is sourced from PubChem (CID 170665250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).