4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide

C16H12N6O4S — CID 2252796

IUPAC4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N6O4S/c17-15(24)11-3-5-12(6-4-11)21-16(18-19-20-21)27-9-14(23)10-1-7-13(8-2-10)22(25)26/h1-8H,9H2,(H2,17,24)
InChIKeyWJURVOBFSQJYLX-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.64
Rot. Bonds7

About 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide

4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide (PubChem CID 2252796) has the molecular formula C16H12N6O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
PubChem CID2252796
Molecular FormulaC16H12N6O4S
Molecular Weight384.38 g/mol
Exact Mass384.06
IUPAC Name4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N6O4S/c17-15(24)11-3-5-12(6-4-11)21-16(18-19-20-21)27-9-14(23)10-1-7-13(8-2-10)22(25)26/h1-8H,9H2,(H2,17,24)
InChIKeyWJURVOBFSQJYLX-UHFFFAOYSA-N
XLogP1.64
TPSA146.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 157046604
methyl 2-[1-(4-carbamoylphenyl)tetrazol-5-yl]sulfanylacetate
CID 726072
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone
CID 112802457
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide (CID 2252796) is 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide is NC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The InChIKey is WJURVOBFSQJYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4S/c17-15(24)11-3-5-12(6-4-11)21-16(18-19-20-21)27-9-14(23)10-1-7-13(8-2-10)22(25)26/h1-8H,9H2,(H2,17,24).
What are the key properties of 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide has a molecular weight of 384.38 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide is sourced from PubChem (CID 2252796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).