1-[(4-bromophenyl)methyl]triazole

C9H8BrN3 — CID 44632225

IUPAC1-[(4-bromophenyl)methyl]triazole
SMILESBrc1ccc(Cn2ccnn2)cc1
InChIInChI=1S/C9H8BrN3/c10-9-3-1-8(2-4-9)7-13-6-5-11-12-13/h1-6H,7H2
InChIKeyMRBDVFPAGZBPFQ-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.09
Rot. Bonds2

About 1-[(4-bromophenyl)methyl]triazole

1-[(4-bromophenyl)methyl]triazole (PubChem CID 44632225) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]triazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]triazole
PubChem CID44632225
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name1-[(4-bromophenyl)methyl]triazole
SMILESBrc1ccc(Cn2ccnn2)cc1
InChIInChI=1S/C9H8BrN3/c10-9-3-1-8(2-4-9)7-13-6-5-11-12-13/h1-6H,7H2
InChIKeyMRBDVFPAGZBPFQ-UHFFFAOYSA-N
XLogP2.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]triazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]triazole (CID 44632225) is 1-[(4-bromophenyl)methyl]triazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]triazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]triazole is Brc1ccc(Cn2ccnn2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]triazole?
The InChIKey is MRBDVFPAGZBPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c10-9-3-1-8(2-4-9)7-13-6-5-11-12-13/h1-6H,7H2.
What are the key properties of 1-[(4-bromophenyl)methyl]triazole?
1-[(4-bromophenyl)methyl]triazole has a molecular weight of 238.09 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]triazole is sourced from PubChem (CID 44632225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).