1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone

C15H11N5O3S — CID 821204

IUPAC1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O3S/c1-10(21)11-7-8-14(13(9-11)20(22)23)24-15-16-17-18-19(15)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyPDGFQSQBTILYNQ-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.92
Rot. Bonds5

About 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone

1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone (PubChem CID 821204) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone
PubChem CID821204
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O3S/c1-10(21)11-7-8-14(13(9-11)20(22)23)24-15-16-17-18-19(15)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyPDGFQSQBTILYNQ-UHFFFAOYSA-N
XLogP2.92
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone (CID 821204) is 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone?
The InChIKey is PDGFQSQBTILYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3S/c1-10(21)11-7-8-14(13(9-11)20(22)23)24-15-16-17-18-19(15)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone?
1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone has a molecular weight of 341.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 821204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).