3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole

C11H11Br2N3 — CID 56604593

IUPAC3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole
SMILESBrc1nc(Br)n(CCCc2ccccc2)n1
InChIInChI=1S/C11H11Br2N3/c12-10-14-11(13)16(15-10)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyABFBVOCACDEGEK-UHFFFAOYSA-N
MW345.04 g/mol
LogP3.44
Rot. Bonds4

About 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole

3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole (PubChem CID 56604593) has the molecular formula C11H11Br2N3 and a molecular weight of 345.04 g/mol. Its IUPAC name is 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole
PubChem CID56604593
Molecular FormulaC11H11Br2N3
Molecular Weight345.04 g/mol
Exact Mass342.93
IUPAC Name3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole
SMILESBrc1nc(Br)n(CCCc2ccccc2)n1
InChIInChI=1S/C11H11Br2N3/c12-10-14-11(13)16(15-10)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyABFBVOCACDEGEK-UHFFFAOYSA-N
XLogP3.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.04
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-phenylpropyl)indazol-3-amine
CID 62687133
3-(5-bromofuran-2-yl)-1-(3-phenylpropyl)pyrazol-5-amine
CID 63266022
4-phenylbutylbenzene
CID 141301927
[3,5-dimethyl-1-(3-phenylpropyl)pyrazol-4-yl]methanol
CID 43647400
5-benzyl-3-bromo-1-methyl-1,2,4-triazole
CID 172585289
1-(3-phenylpropyl)triazole
CID 12811434
2-(3-phenylpropyl)pyrazole-3-carboxylic acid
CID 60780145
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
3-methyl-1-(3-phenylpropyl)-1,2,4-triazole
CID 58258708

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole (CID 56604593) is 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole is Brc1nc(Br)n(CCCc2ccccc2)n1.
What is the InChIKey of 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole?
The InChIKey is ABFBVOCACDEGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3/c12-10-14-11(13)16(15-10)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole?
3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole has a molecular weight of 345.04 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(3-phenylpropyl)-1,2,4-triazole is sourced from PubChem (CID 56604593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).