4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide

C16H14N6O4S — CID 2293252

IUPAC4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
SMILESCOc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O4S/c1-26-14-7-2-10(8-13(14)22(24)25)9-27-16-18-19-20-21(16)12-5-3-11(4-6-12)15(17)23/h2-8H,9H2,1H3,(H2,17,23)
InChIKeyWALYYPKPSHUTKW-UHFFFAOYSA-N
MW386.39 g/mol
LogP1.97
Rot. Bonds7

About 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide

4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide (PubChem CID 2293252) has the molecular formula C16H14N6O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
PubChem CID2293252
Molecular FormulaC16H14N6O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
SMILESCOc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O4S/c1-26-14-7-2-10(8-13(14)22(24)25)9-27-16-18-19-20-21(16)12-5-3-11(4-6-12)15(17)23/h2-8H,9H2,1H3,(H2,17,23)
InChIKeyWALYYPKPSHUTKW-UHFFFAOYSA-N
XLogP1.97
TPSA139.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.97
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'}

Analyze 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{5-[(2-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 653523
N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 5695521
Cambridge id 6694362
CID 1333190
4-{5-[(2-Methoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 648565
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 4780659
N'-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 5695479
Cambridge id 6902520
CID 799996
1-(4-Methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 1039864
5-[(4-Methoxy-3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 172442057
5-[(4-Methoxy-3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
CID 172464667
1-(2,5-Dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 3579985
N-(2-Methoxy-5-methylphenyl)-4-[5-(methylsulfanyl)-1H-1,2,3,4-tetrazol-1-YL]benzamide
CID 46377503

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide (CID 2293252) is 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide is COc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide?
The InChIKey is WALYYPKPSHUTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4S/c1-26-14-7-2-10(8-13(14)22(24)25)9-27-16-18-19-20-21(16)12-5-3-11(4-6-12)15(17)23/h2-8H,9H2,1H3,(H2,17,23).
What are the key properties of 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide?
4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide has a molecular weight of 386.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide is sourced from PubChem (CID 2293252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).