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

C12H14BrN3O — CID 113300974

IUPAC3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1Cc1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O/c1-17-6-5-16-9-14-15-12(16)8-10-3-2-4-11(13)7-10/h2-4,7,9H,5-6,8H2,1H3
InChIKeyXFEHPGFCRRJNCW-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.28
Rot. Bonds5

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

3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 113300974) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID113300974
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1Cc1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O/c1-17-6-5-16-9-14-15-12(16)8-10-3-2-4-11(13)7-10/h2-4,7,9H,5-6,8H2,1H3
InChIKeyXFEHPGFCRRJNCW-UHFFFAOYSA-N
XLogP2.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393752
3-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113300977
3-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393588
3-[(3-bromophenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393272
N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(3-methylsulfanylphenyl)methanamine
CID 74243618
4-(2-methoxyethyl)-3-propyl-1,2,4-triazole
CID 115393557
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115399838
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-methylethanamine
CID 62711589
3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302273
3-(5-bromo-2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393754
1-[2-(3-bromophenyl)ethyl]-4-(2-methoxyethyl)piperazine
CID 86795936
4-(2-methoxyethyl)-3-pentyl-1,2,4-triazole
CID 115393653

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 113300974) is 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is XFEHPGFCRRJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-17-6-5-16-9-14-15-12(16)8-10-3-2-4-11(13)7-10/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 296.17 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 113300974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).