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

C12H7Br2N3S — CID 113300923

IUPAC3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole
SMILESBrc1cc(-c2nncn2-c2ccccc2)sc1Br
InChIInChI=1S/C12H7Br2N3S/c13-9-6-10(18-11(9)14)12-16-15-7-17(12)8-4-2-1-3-5-8/h1-7H
InChIKeyIUFSAKFMZWUOOE-UHFFFAOYSA-N
MW385.08 g/mol
LogP4.52
Rot. Bonds2

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

3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole (PubChem CID 113300923) has the molecular formula C12H7Br2N3S and a molecular weight of 385.08 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole
PubChem CID113300923
Molecular FormulaC12H7Br2N3S
Molecular Weight385.08 g/mol
Exact Mass382.87
IUPAC Name3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole
SMILESBrc1cc(-c2nncn2-c2ccccc2)sc1Br
InChIInChI=1S/C12H7Br2N3S/c13-9-6-10(18-11(9)14)12-16-15-7-17(12)8-4-2-1-3-5-8/h1-7H
InChIKeyIUFSAKFMZWUOOE-UHFFFAOYSA-N
XLogP4.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.08
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dibromothiophen-2-yl)-4-ethyl-1,2,4-triazole
CID 115394687
4-bromo-3-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 115297043
3-(5-bromo-2-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393323
3-(3,5-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115393385
3-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393413
3-(2-methylpyrazol-3-yl)-4-phenyl-1,2,4-triazole
CID 115393303
3-(5-chloro-2-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393449
3-(3,5-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 115393476
2-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 106754498
5-chloro-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 62710247
1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)pyrazol-5-amine
CID 62709739
4-phenyl-1,2,4-triazol-3-amine
CID 12949094

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole (CID 113300923) is 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole is Brc1cc(-c2nncn2-c2ccccc2)sc1Br.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is IUFSAKFMZWUOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2N3S/c13-9-6-10(18-11(9)14)12-16-15-7-17(12)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole?
3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 385.08 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 113300923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).