5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole

C12H7Br2N3S — CID 80537623

IUPAC5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole
SMILESBrc1cc(-c2nc(-c3ccccc3)n[nH]2)sc1Br
InChIInChI=1S/C12H7Br2N3S/c13-8-6-9(18-10(8)14)12-15-11(16-17-12)7-4-2-1-3-5-7/h1-6H,(H,15,16,17)
InChIKeyODUAUCDQKBSEFA-UHFFFAOYSA-N
MW385.08 g/mol
LogP4.73
Rot. Bonds2

About 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole

5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 80537623) has the molecular formula C12H7Br2N3S and a molecular weight of 385.08 g/mol. Its IUPAC name is 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole
PubChem CID80537623
Molecular FormulaC12H7Br2N3S
Molecular Weight385.08 g/mol
Exact Mass382.87
IUPAC Name5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole
SMILESBrc1cc(-c2nc(-c3ccccc3)n[nH]2)sc1Br
InChIInChI=1S/C12H7Br2N3S/c13-8-6-9(18-10(8)14)12-15-11(16-17-12)7-4-2-1-3-5-7/h1-6H,(H,15,16,17)
InChIKeyODUAUCDQKBSEFA-UHFFFAOYSA-N
XLogP4.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.08
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole (CID 80537623) is 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole is Brc1cc(-c2nc(-c3ccccc3)n[nH]2)sc1Br.
What is the InChIKey of 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is ODUAUCDQKBSEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2N3S/c13-8-6-9(18-10(8)14)12-15-11(16-17-12)7-4-2-1-3-5-7/h1-6H,(H,15,16,17).
What are the key properties of 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole?
5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 385.08 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dibromothiophen-2-yl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 80537623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).