1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C8H4Br2N4O3S — CID 60974662

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1cc(Br)sc1Br
InChIInChI=1S/C8H4Br2N4O3S/c9-6-1-4(7(10)18-6)5(15)2-13-3-11-8(12-13)14(16)17/h1,3H,2H2
InChIKeyGOSMBDVEKIMGCD-UHFFFAOYSA-N
MW396.02 g/mol
LogP2.66
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 60974662) has the molecular formula C8H4Br2N4O3S and a molecular weight of 396.02 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID60974662
Molecular FormulaC8H4Br2N4O3S
Molecular Weight396.02 g/mol
Exact Mass393.84
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1cc(Br)sc1Br
InChIInChI=1S/C8H4Br2N4O3S/c9-6-1-4(7(10)18-6)5(15)2-13-3-11-8(12-13)14(16)17/h1,3H,2H2
InChIKeyGOSMBDVEKIMGCD-UHFFFAOYSA-N
XLogP2.66
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.02
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 60974662) is 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is GOSMBDVEKIMGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2N4O3S/c9-6-1-4(7(10)18-6)5(15)2-13-3-11-8(12-13)14(16)17/h1,3H,2H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 396.02 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 60974662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).