1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole

C12H10N4O2S — CID 102178700

IUPAC1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
SMILESO=[N+]([O-])C[C@H](c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C12H10N4O2S/c17-15(18)8-11(12-6-3-7-19-12)16-10-5-2-1-4-9(10)13-14-16/h1-7,11H,8H2/t11-/m1/s1
InChIKeyGPXWYKCAMTZVTJ-LLVKDONJSA-N
MW274.31 g/mol
LogP2.36
Rot. Bonds4

About 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole

1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole (PubChem CID 102178700) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole.

Molecular Properties

Compound Name1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
PubChem CID102178700
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
SMILESO=[N+]([O-])C[C@H](c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C12H10N4O2S/c17-15(18)8-11(12-6-3-7-19-12)16-10-5-2-1-4-9(10)13-14-16/h1-7,11H,8H2/t11-/m1/s1
InChIKeyGPXWYKCAMTZVTJ-LLVKDONJSA-N
XLogP2.36
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole?
The IUPAC name of 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole (CID 102178700) is 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole.
What is the SMILES notation for 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole?
The canonical SMILES for 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole is O=[N+]([O-])C[C@H](c1cccs1)n1nnc2ccccc21.
What is the InChIKey of 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole?
The InChIKey is GPXWYKCAMTZVTJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-15(18)8-11(12-6-3-7-19-12)16-10-5-2-1-4-9(10)13-14-16/h1-7,11H,8H2/t11-/m1/s1.
What are the key properties of 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole?
1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole has a molecular weight of 274.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole is sourced from PubChem (CID 102178700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).