2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole

C12H9N5O2S — CID 47254678

IUPAC2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole
SMILESO=[N+]([O-])c1cc(Cn2nnc(-c3ccccc3)n2)cs1
InChIInChI=1S/C12H9N5O2S/c18-17(19)11-6-9(8-20-11)7-16-14-12(13-15-16)10-4-2-1-3-5-10/h1-6,8H,7H2
InChIKeyJICDRQGVGVWSPQ-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.36
Rot. Bonds4

About 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole

2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole (PubChem CID 47254678) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole.

Molecular Properties

Compound Name2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole
PubChem CID47254678
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole
SMILESO=[N+]([O-])c1cc(Cn2nnc(-c3ccccc3)n2)cs1
InChIInChI=1S/C12H9N5O2S/c18-17(19)11-6-9(8-20-11)7-16-14-12(13-15-16)10-4-2-1-3-5-10/h1-6,8H,7H2
InChIKeyJICDRQGVGVWSPQ-UHFFFAOYSA-N
XLogP2.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.36
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-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole?
The IUPAC name of 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole (CID 47254678) is 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole.
What is the SMILES notation for 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole?
The canonical SMILES for 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole is O=[N+]([O-])c1cc(Cn2nnc(-c3ccccc3)n2)cs1.
What is the InChIKey of 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole?
The InChIKey is JICDRQGVGVWSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c18-17(19)11-6-9(8-20-11)7-16-14-12(13-15-16)10-4-2-1-3-5-10/h1-6,8H,7H2.
What are the key properties of 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole?
2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole has a molecular weight of 287.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrothiophen-3-yl)methyl]-5-phenyltetrazole is sourced from PubChem (CID 47254678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).