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

C8H5BrN4O3S — CID 60975117

IUPAC1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(Br)s1
InChIInChI=1S/C8H5BrN4O3S/c9-7-2-1-6(17-7)5(14)3-12-4-10-8(11-12)13(15)16/h1-2,4H,3H2
InChIKeyHBFHRCVLJRFEMU-UHFFFAOYSA-N
MW317.12 g/mol
LogP1.89
Rot. Bonds4

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

1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 60975117) has the molecular formula C8H5BrN4O3S and a molecular weight of 317.12 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID60975117
Molecular FormulaC8H5BrN4O3S
Molecular Weight317.12 g/mol
Exact Mass315.93
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(Br)s1
InChIInChI=1S/C8H5BrN4O3S/c9-7-2-1-6(17-7)5(14)3-12-4-10-8(11-12)13(15)16/h1-2,4H,3H2
InChIKeyHBFHRCVLJRFEMU-UHFFFAOYSA-N
XLogP1.89
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 51.89
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-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 60975117) is 1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is HBFHRCVLJRFEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4O3S/c9-7-2-1-6(17-7)5(14)3-12-4-10-8(11-12)13(15)16/h1-2,4H,3H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 317.12 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 60975117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).