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

C11H11Br2N3 — CID 115399838

IUPAC3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1c(CBr)nnc1Cc1cccc(Br)c1
InChIInChI=1S/C11H11Br2N3/c1-16-10(14-15-11(16)7-12)6-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKeyBCZQIRKDKKQPGG-UHFFFAOYSA-N
MW345.04 g/mol
LogP3.06
Rot. Bonds3

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

3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 115399838) has the molecular formula C11H11Br2N3 and a molecular weight of 345.04 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
PubChem CID115399838
Molecular FormulaC11H11Br2N3
Molecular Weight345.04 g/mol
Exact Mass342.93
IUPAC Name3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1c(CBr)nnc1Cc1cccc(Br)c1
InChIInChI=1S/C11H11Br2N3/c1-16-10(14-15-11(16)7-12)6-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKeyBCZQIRKDKKQPGG-UHFFFAOYSA-N
XLogP3.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.04
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
3-[(3-bromophenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393272
[4-methyl-5-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 112593949
3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302508
3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113300974
[2-[(3-bromophenyl)methyl]-3-methylbenzimidazol-5-yl]methanamine
CID 104713039
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302273
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17268818
1-bromo-3-ethylbenzene;ethane
CID 143778556
3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586456
3-[(3-bromophenyl)methyl]imidazo[1,5-a]pyridin-5-ol
CID 117141950

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole (CID 115399838) is 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole is Cn1c(CBr)nnc1Cc1cccc(Br)c1.
What is the InChIKey of 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is BCZQIRKDKKQPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3/c1-16-10(14-15-11(16)7-12)6-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3.
What are the key properties of 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole?
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 345.04 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115399838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).