1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

C17H16N4O3S — CID 651816

IUPAC1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C17H16N4O3S/c1-23-14-8-6-13(7-9-14)21-17(18-19-20-21)25-11-16(22)12-4-3-5-15(10-12)24-2/h3-10H,11H2,1-2H3
InChIKeyVFZKMHUBRZCGEH-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.65
Rot. Bonds7

About 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 651816) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID651816
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C17H16N4O3S/c1-23-14-8-6-13(7-9-14)21-17(18-19-20-21)25-11-16(22)12-4-3-5-15(10-12)24-2/h3-10H,11H2,1-2H3
InChIKeyVFZKMHUBRZCGEH-UHFFFAOYSA-N
XLogP2.65
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-(((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
1-[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 4968520
2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
4-{5-[(4-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzamide
CID 2254911

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 651816) is 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(-n2nnnc2SCC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is VFZKMHUBRZCGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-14-8-6-13(7-9-14)21-17(18-19-20-21)25-11-16(22)12-4-3-5-15(10-12)24-2/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 356.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 651816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).