2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone

C8H6N4O3S — CID 708986

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1cccs1
InChIInChI=1S/C8H6N4O3S/c13-6(7-2-1-3-16-7)4-11-5-9-8(10-11)12(14)15/h1-3,5H,4H2
InChIKeyGFXFAGAEKYLMNV-UHFFFAOYSA-N
MW238.23 g/mol
LogP1.13
Rot. Bonds4

About 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone

2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone (PubChem CID 708986) has the molecular formula C8H6N4O3S and a molecular weight of 238.23 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone
PubChem CID708986
Molecular FormulaC8H6N4O3S
Molecular Weight238.23 g/mol
Exact Mass238.02
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1cccs1
InChIInChI=1S/C8H6N4O3S/c13-6(7-2-1-3-16-7)4-11-5-9-8(10-11)12(14)15/h1-3,5H,4H2
InChIKeyGFXFAGAEKYLMNV-UHFFFAOYSA-N
XLogP1.13
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.13
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 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone (CID 708986) is 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone is O=C(Cn1cnc([N+](=O)[O-])n1)c1cccs1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone?
The InChIKey is GFXFAGAEKYLMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O3S/c13-6(7-2-1-3-16-7)4-11-5-9-8(10-11)12(14)15/h1-3,5H,4H2.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone?
2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone has a molecular weight of 238.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 708986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).