3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole

C7H4Br3N3S — CID 164655668

IUPAC3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole
SMILESBrc1csc(Cn2nc(Br)nc2Br)c1
InChIInChI=1S/C7H4Br3N3S/c8-4-1-5(14-3-4)2-13-7(10)11-6(9)12-13/h1,3H,2H2
InChIKeyDOPWPNFYAKVDHE-UHFFFAOYSA-N
MW401.91 g/mol
LogP3.68
Rot. Bonds2

About 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole

3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole (PubChem CID 164655668) has the molecular formula C7H4Br3N3S and a molecular weight of 401.91 g/mol. Its IUPAC name is 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole
PubChem CID164655668
Molecular FormulaC7H4Br3N3S
Molecular Weight401.91 g/mol
Exact Mass398.77
IUPAC Name3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole
SMILESBrc1csc(Cn2nc(Br)nc2Br)c1
InChIInChI=1S/C7H4Br3N3S/c8-4-1-5(14-3-4)2-13-7(10)11-6(9)12-13/h1,3H,2H2
InChIKeyDOPWPNFYAKVDHE-UHFFFAOYSA-N
XLogP3.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole (CID 164655668) is 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole is Brc1csc(Cn2nc(Br)nc2Br)c1.
What is the InChIKey of 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole?
The InChIKey is DOPWPNFYAKVDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br3N3S/c8-4-1-5(14-3-4)2-13-7(10)11-6(9)12-13/h1,3H,2H2.
What are the key properties of 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole?
3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole has a molecular weight of 401.91 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 164655668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).