3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole

C11H12BrN3 — CID 82486920

IUPAC3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole
SMILESCc1nc(Cc2ccccc2Br)nn1C
InChIInChI=1S/C11H12BrN3/c1-8-13-11(14-15(8)2)7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3
InChIKeyYRYXDNDZFDOYDB-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.48
Rot. Bonds2

About 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole

3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole (PubChem CID 82486920) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole
PubChem CID82486920
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole
SMILESCc1nc(Cc2ccccc2Br)nn1C
InChIInChI=1S/C11H12BrN3/c1-8-13-11(14-15(8)2)7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3
InChIKeyYRYXDNDZFDOYDB-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole (CID 82486920) is 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole is Cc1nc(Cc2ccccc2Br)nn1C.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole?
The InChIKey is YRYXDNDZFDOYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-8-13-11(14-15(8)2)7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole?
3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole has a molecular weight of 266.14 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 82486920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).