1-(3-nitrothiophen-2-yl)triazole

C6H4N4O2S — CID 68785056

IUPAC1-(3-nitrothiophen-2-yl)triazole
SMILESO=[N+]([O-])c1ccsc1-n1ccnn1
InChIInChI=1S/C6H4N4O2S/c11-10(12)5-1-4-13-6(5)9-3-2-7-8-9/h1-4H
InChIKeyNVTOKFLZQZYRQY-UHFFFAOYSA-N
MW196.19 g/mol
LogP1.24
Rot. Bonds2

About 1-(3-nitrothiophen-2-yl)triazole

1-(3-nitrothiophen-2-yl)triazole (PubChem CID 68785056) has the molecular formula C6H4N4O2S and a molecular weight of 196.19 g/mol. Its IUPAC name is 1-(3-nitrothiophen-2-yl)triazole.

Molecular Properties

Compound Name1-(3-nitrothiophen-2-yl)triazole
PubChem CID68785056
Molecular FormulaC6H4N4O2S
Molecular Weight196.19 g/mol
Exact Mass196.01
IUPAC Name1-(3-nitrothiophen-2-yl)triazole
SMILESO=[N+]([O-])c1ccsc1-n1ccnn1
InChIInChI=1S/C6H4N4O2S/c11-10(12)5-1-4-13-6(5)9-3-2-7-8-9/h1-4H
InChIKeyNVTOKFLZQZYRQY-UHFFFAOYSA-N
XLogP1.24
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 51.24
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-(3-nitrothiophen-2-yl)triazole?
The IUPAC name of 1-(3-nitrothiophen-2-yl)triazole (CID 68785056) is 1-(3-nitrothiophen-2-yl)triazole.
What is the SMILES notation for 1-(3-nitrothiophen-2-yl)triazole?
The canonical SMILES for 1-(3-nitrothiophen-2-yl)triazole is O=[N+]([O-])c1ccsc1-n1ccnn1.
What is the InChIKey of 1-(3-nitrothiophen-2-yl)triazole?
The InChIKey is NVTOKFLZQZYRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2S/c11-10(12)5-1-4-13-6(5)9-3-2-7-8-9/h1-4H.
What are the key properties of 1-(3-nitrothiophen-2-yl)triazole?
1-(3-nitrothiophen-2-yl)triazole has a molecular weight of 196.19 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrothiophen-2-yl)triazole is sourced from PubChem (CID 68785056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).