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

C13H10BrN3S — CID 79989538

IUPAC5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole
SMILESCc1cc(-c2nc(-c3ccccc3)n[nH]2)sc1Br
InChIInChI=1S/C13H10BrN3S/c1-8-7-10(18-11(8)14)13-15-12(16-17-13)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16,17)
InChIKeyDJOWUHBPQXGVPN-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.27
Rot. Bonds2

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

5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 79989538) has the molecular formula C13H10BrN3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole
PubChem CID79989538
Molecular FormulaC13H10BrN3S
Molecular Weight320.21 g/mol
Exact Mass318.98
IUPAC Name5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole
SMILESCc1cc(-c2nc(-c3ccccc3)n[nH]2)sc1Br
InChIInChI=1S/C13H10BrN3S/c1-8-7-10(18-11(8)14)13-15-12(16-17-13)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16,17)
InChIKeyDJOWUHBPQXGVPN-UHFFFAOYSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole (CID 79989538) is 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole is Cc1cc(-c2nc(-c3ccccc3)n[nH]2)sc1Br.
What is the InChIKey of 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is DJOWUHBPQXGVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c1-8-7-10(18-11(8)14)13-15-12(16-17-13)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16,17).
What are the key properties of 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole?
5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 320.21 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methylthiophen-2-yl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 79989538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).