3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole

C18H12BrN3S — CID 118577126

IUPAC3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESBrc1cccc(-c2cccc(-c3n[nH]c(-c4cccs4)n3)c2)c1
InChIInChI=1S/C18H12BrN3S/c19-15-7-2-5-13(11-15)12-4-1-6-14(10-12)17-20-18(22-21-17)16-8-3-9-23-16/h1-11H,(H,20,21,22)
InChIKeyXZKBGBCNVQJFKB-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.63
Rot. Bonds3

About 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole

3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 118577126) has the molecular formula C18H12BrN3S and a molecular weight of 382.29 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID118577126
Molecular FormulaC18H12BrN3S
Molecular Weight382.29 g/mol
Exact Mass380.99
IUPAC Name3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESBrc1cccc(-c2cccc(-c3n[nH]c(-c4cccs4)n3)c2)c1
InChIInChI=1S/C18H12BrN3S/c19-15-7-2-5-13(11-15)12-4-1-6-14(10-12)17-20-18(22-21-17)16-8-3-9-23-16/h1-11H,(H,20,21,22)
InChIKeyXZKBGBCNVQJFKB-UHFFFAOYSA-N
XLogP5.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 81294878
3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732820
3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732639
3-(3-bromophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 918292
3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 115369525
5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine
CID 62794401
1-(3-bromophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361663
3-thieno[3,2-b]thiophen-5-yl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 80745099
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 918282
2-[4-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenyl]ethanamine
CID 62732647
2-methyl-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)pyrazine
CID 62735073
5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62733022

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole (CID 118577126) is 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole is Brc1cccc(-c2cccc(-c3n[nH]c(-c4cccs4)n3)c2)c1.
What is the InChIKey of 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is XZKBGBCNVQJFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3S/c19-15-7-2-5-13(11-15)12-4-1-6-14(10-12)17-20-18(22-21-17)16-8-3-9-23-16/h1-11H,(H,20,21,22).
What are the key properties of 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 382.29 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 118577126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).