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

C11H12BrN3 — CID 89449188

IUPAC4-(4-bromophenyl)-5-ethyl-1-methyltriazole
SMILESCCc1c(-c2ccc(Br)cc2)nnn1C
InChIInChI=1S/C11H12BrN3/c1-3-10-11(13-14-15(10)2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyZALGLCQBSBRRMN-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.81
Rot. Bonds2

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

4-(4-bromophenyl)-5-ethyl-1-methyltriazole (PubChem CID 89449188) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-ethyl-1-methyltriazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-ethyl-1-methyltriazole
PubChem CID89449188
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name4-(4-bromophenyl)-5-ethyl-1-methyltriazole
SMILESCCc1c(-c2ccc(Br)cc2)nnn1C
InChIInChI=1S/C11H12BrN3/c1-3-10-11(13-14-15(10)2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyZALGLCQBSBRRMN-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-ethyl-1-methyltriazole?
The IUPAC name of 4-(4-bromophenyl)-5-ethyl-1-methyltriazole (CID 89449188) is 4-(4-bromophenyl)-5-ethyl-1-methyltriazole.
What is the SMILES notation for 4-(4-bromophenyl)-5-ethyl-1-methyltriazole?
The canonical SMILES for 4-(4-bromophenyl)-5-ethyl-1-methyltriazole is CCc1c(-c2ccc(Br)cc2)nnn1C.
What is the InChIKey of 4-(4-bromophenyl)-5-ethyl-1-methyltriazole?
The InChIKey is ZALGLCQBSBRRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-3-10-11(13-14-15(10)2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-5-ethyl-1-methyltriazole?
4-(4-bromophenyl)-5-ethyl-1-methyltriazole has a molecular weight of 266.14 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-ethyl-1-methyltriazole is sourced from PubChem (CID 89449188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).