3-(4-bromophenyl)-1-methyl-1,2,4-triazole

C9H8BrN3 — CID 58371841

IUPAC3-(4-bromophenyl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H8BrN3/c1-13-6-11-9(12-13)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKeyUOGLCLWDENEGFO-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.24
Rot. Bonds1

About 3-(4-bromophenyl)-1-methyl-1,2,4-triazole

3-(4-bromophenyl)-1-methyl-1,2,4-triazole (PubChem CID 58371841) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methyl-1,2,4-triazole
PubChem CID58371841
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name3-(4-bromophenyl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H8BrN3/c1-13-6-11-9(12-13)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKeyUOGLCLWDENEGFO-UHFFFAOYSA-N
XLogP2.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-1-methyl-1,2,4-triazole (CID 58371841) is 3-(4-bromophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-1-methyl-1,2,4-triazole is Cn1cnc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 3-(4-bromophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is UOGLCLWDENEGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-13-6-11-9(12-13)7-2-4-8(10)5-3-7/h2-6H,1H3.
What are the key properties of 3-(4-bromophenyl)-1-methyl-1,2,4-triazole?
3-(4-bromophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 238.09 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 58371841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).