1-(4-bromophenyl)-5-methyltriazole

C9H8BrN3 — CID 89447289

IUPAC1-(4-bromophenyl)-5-methyltriazole
SMILESCc1cnnn1-c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN3/c1-7-6-11-12-13(7)9-4-2-8(10)3-5-9/h2-6H,1H3
InChIKeyMOSWVEKRUUOWFB-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.34
Rot. Bonds1

About 1-(4-bromophenyl)-5-methyltriazole

1-(4-bromophenyl)-5-methyltriazole (PubChem CID 89447289) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-methyltriazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-methyltriazole
PubChem CID89447289
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name1-(4-bromophenyl)-5-methyltriazole
SMILESCc1cnnn1-c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN3/c1-7-6-11-12-13(7)9-4-2-8(10)3-5-9/h2-6H,1H3
InChIKeyMOSWVEKRUUOWFB-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-methyltriazole?
The IUPAC name of 1-(4-bromophenyl)-5-methyltriazole (CID 89447289) is 1-(4-bromophenyl)-5-methyltriazole.
What is the SMILES notation for 1-(4-bromophenyl)-5-methyltriazole?
The canonical SMILES for 1-(4-bromophenyl)-5-methyltriazole is Cc1cnnn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-methyltriazole?
The InChIKey is MOSWVEKRUUOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c1-7-6-11-12-13(7)9-4-2-8(10)3-5-9/h2-6H,1H3.
What are the key properties of 1-(4-bromophenyl)-5-methyltriazole?
1-(4-bromophenyl)-5-methyltriazole has a molecular weight of 238.09 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-methyltriazole is sourced from PubChem (CID 89447289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).