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

C7H4Br3N3S — CID 164659827

IUPAC3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole
SMILESBrc1nc(Br)n(Cc2ccsc2Br)n1
InChIInChI=1S/C7H4Br3N3S/c8-5-4(1-2-14-5)3-13-7(10)11-6(9)12-13/h1-2H,3H2
InChIKeyXQEJJHMSNIEKPN-UHFFFAOYSA-N
MW401.91 g/mol
LogP3.68
Rot. Bonds2

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

3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole (PubChem CID 164659827) has the molecular formula C7H4Br3N3S and a molecular weight of 401.91 g/mol. Its IUPAC name is 3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole
PubChem CID164659827
Molecular FormulaC7H4Br3N3S
Molecular Weight401.91 g/mol
Exact Mass398.77
IUPAC Name3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole
SMILESBrc1nc(Br)n(Cc2ccsc2Br)n1
InChIInChI=1S/C7H4Br3N3S/c8-5-4(1-2-14-5)3-13-7(10)11-6(9)12-13/h1-2H,3H2
InChIKeyXQEJJHMSNIEKPN-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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Related Compounds

3,5-dibromo-1-[(4-bromothiophen-2-yl)methyl]-1,2,4-triazole
CID 164655668
3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole
CID 50999593
1-[(2-bromothiophen-3-yl)methyl]-5-methylpyrazol-4-amine
CID 165471888
2-[(2-bromothiophen-3-yl)methyl]triazol-4-amine
CID 165471829
2-bromo-3-(bromomethyl)thiophene
CID 2735537
N-[(2-bromothiophen-3-yl)methyl]-2-methylpropan-2-amine
CID 121367771
3,5-dibromo-1-(cyclopropylmethyl)-1,2,4-triazole
CID 95656865
1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylazetidine
CID 127007438
N-[(2-bromothiophen-3-yl)methyl]pyrimidin-2-amine
CID 130670486
3,5-dibromo-1-propyl-1,2,4-triazole
CID 75357833
5-[(2-bromothiophen-3-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane
CID 130750136
3-[(2-bromothiophen-3-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 130767279

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole (CID 164659827) is 3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole is Brc1nc(Br)n(Cc2ccsc2Br)n1.
What is the InChIKey of 3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole?
The InChIKey is XQEJJHMSNIEKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br3N3S/c8-5-4(1-2-14-5)3-13-7(10)11-6(9)12-13/h1-2H,3H2.
What are the key properties of 3,5-dibromo-1-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole?
3,5-dibromo-1-[(2-bromothiophen-3-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-[(2-bromothiophen-3-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 164659827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).