4-(4-bromophenyl)-5-methyl-2H-triazole

C9H8BrN3 — CID 131398344

IUPAC4-(4-bromophenyl)-5-methyl-2H-triazole
SMILESCc1n[nH]nc1-c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN3/c1-6-9(12-13-11-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13)
InChIKeyFUSZPVHAYROOSZ-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.54
Rot. Bonds1

About 4-(4-bromophenyl)-5-methyl-2H-triazole

4-(4-bromophenyl)-5-methyl-2H-triazole (PubChem CID 131398344) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-methyl-2H-triazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-methyl-2H-triazole
PubChem CID131398344
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name4-(4-bromophenyl)-5-methyl-2H-triazole
SMILESCc1n[nH]nc1-c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN3/c1-6-9(12-13-11-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13)
InChIKeyFUSZPVHAYROOSZ-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-methyl-2H-triazole?
The IUPAC name of 4-(4-bromophenyl)-5-methyl-2H-triazole (CID 131398344) is 4-(4-bromophenyl)-5-methyl-2H-triazole.
What is the SMILES notation for 4-(4-bromophenyl)-5-methyl-2H-triazole?
The canonical SMILES for 4-(4-bromophenyl)-5-methyl-2H-triazole is Cc1n[nH]nc1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-5-methyl-2H-triazole?
The InChIKey is FUSZPVHAYROOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-6-9(12-13-11-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13).
What are the key properties of 4-(4-bromophenyl)-5-methyl-2H-triazole?
4-(4-bromophenyl)-5-methyl-2H-triazole has a molecular weight of 238.09 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-methyl-2H-triazole is sourced from PubChem (CID 131398344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).