4-(2,5-dibromothiophen-3-yl)-1-octyltriazole

C14H19Br2N3S — CID 121365564

IUPAC4-(2,5-dibromothiophen-3-yl)-1-octyltriazole
SMILESCCCCCCCCn1cc(-c2cc(Br)sc2Br)nn1
InChIInChI=1S/C14H19Br2N3S/c1-2-3-4-5-6-7-8-19-10-12(17-18-19)11-9-13(15)20-14(11)16/h9-10H,2-8H2,1H3
InChIKeyKYXUFPXWMLHXBA-UHFFFAOYSA-N
MW421.20 g/mol
LogP5.89
Rot. Bonds8

About 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole

4-(2,5-dibromothiophen-3-yl)-1-octyltriazole (PubChem CID 121365564) has the molecular formula C14H19Br2N3S and a molecular weight of 421.20 g/mol. Its IUPAC name is 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole.

Molecular Properties

Compound Name4-(2,5-dibromothiophen-3-yl)-1-octyltriazole
PubChem CID121365564
Molecular FormulaC14H19Br2N3S
Molecular Weight421.20 g/mol
Exact Mass418.97
IUPAC Name4-(2,5-dibromothiophen-3-yl)-1-octyltriazole
SMILESCCCCCCCCn1cc(-c2cc(Br)sc2Br)nn1
InChIInChI=1S/C14H19Br2N3S/c1-2-3-4-5-6-7-8-19-10-12(17-18-19)11-9-13(15)20-14(11)16/h9-10H,2-8H2,1H3
InChIKeyKYXUFPXWMLHXBA-UHFFFAOYSA-N
XLogP5.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.20
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole?
The IUPAC name of 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole (CID 121365564) is 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole.
What is the SMILES notation for 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole?
The canonical SMILES for 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole is CCCCCCCCn1cc(-c2cc(Br)sc2Br)nn1.
What is the InChIKey of 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole?
The InChIKey is KYXUFPXWMLHXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N3S/c1-2-3-4-5-6-7-8-19-10-12(17-18-19)11-9-13(15)20-14(11)16/h9-10H,2-8H2,1H3.
What are the key properties of 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole?
4-(2,5-dibromothiophen-3-yl)-1-octyltriazole has a molecular weight of 421.20 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromothiophen-3-yl)-1-octyltriazole is sourced from PubChem (CID 121365564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).