4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one

C18H18N4O2S — CID 4880813

IUPAC4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
SMILESCOc1ccc(-n2nnnc2SCCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-24-16-11-9-15(10-12-16)22-18(19-20-21-22)25-13-5-8-17(23)14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyQUXOFRXUWDYZNK-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.43
Rot. Bonds8

About 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one

4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one (PubChem CID 4880813) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
PubChem CID4880813
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
SMILESCOc1ccc(-n2nnnc2SCCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-24-16-11-9-15(10-12-16)22-18(19-20-21-22)25-13-5-8-17(23)14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyQUXOFRXUWDYZNK-UHFFFAOYSA-N
XLogP3.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-2-[1-(4-methoxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]-1-phenylprop-2-en-1-one
CID 2825455
1-(4-fluorophenyl)-2-(1-(4-hydroxyphenyl)-1H-tetrazol-5-ylthio)ethanone
CID 2809808
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
4-[5-(4-ethylphenoxy)-1H-tetrazol-1-yl]benzamide
CID 934907
4-(((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)sulfonyl)methyl)benzoic acid
CID 1266779
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
1-(2,5-Dimethoxy-phenyl)-2-[1-(3,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 648613
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 1073207
2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198602
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
1-(1-Benzofuran-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2998721
N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 5695521

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one (CID 4880813) is 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one is COc1ccc(-n2nnnc2SCCCC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one?
The InChIKey is QUXOFRXUWDYZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-16-11-9-15(10-12-16)22-18(19-20-21-22)25-13-5-8-17(23)14-6-3-2-4-7-14/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one?
4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one has a molecular weight of 354.44 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 4880813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).