4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole

C9H9Br2N3S — CID 81448553

IUPAC4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole
SMILESCC(Br)c1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C9H9Br2N3S/c1-6(10)9-4-14(13-12-9)3-8-2-7(11)5-15-8/h2,4-6H,3H2,1H3
InChIKeyZTNNBMDVXUATHA-UHFFFAOYSA-N
MW351.07 g/mol
LogP3.61
Rot. Bonds3

About 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole

4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole (PubChem CID 81448553) has the molecular formula C9H9Br2N3S and a molecular weight of 351.07 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole
PubChem CID81448553
Molecular FormulaC9H9Br2N3S
Molecular Weight351.07 g/mol
Exact Mass348.89
IUPAC Name4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole
SMILESCC(Br)c1cn(Cc2cc(Br)cs2)nn1
InChIInChI=1S/C9H9Br2N3S/c1-6(10)9-4-14(13-12-9)3-8-2-7(11)5-15-8/h2,4-6H,3H2,1H3
InChIKeyZTNNBMDVXUATHA-UHFFFAOYSA-N
XLogP3.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.07
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole (CID 81448553) is 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole is CC(Br)c1cn(Cc2cc(Br)cs2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole?
The InChIKey is ZTNNBMDVXUATHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2N3S/c1-6(10)9-4-14(13-12-9)3-8-2-7(11)5-15-8/h2,4-6H,3H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole?
4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole has a molecular weight of 351.07 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole is sourced from PubChem (CID 81448553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).