1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

C19H20N4O4S — CID 2725460

IUPAC1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20N4O4S/c1-12(24)13-5-7-16(25-2)14(9-13)11-28-19-20-21-22-23(19)15-6-8-17(26-3)18(10-15)27-4/h5-10H,11H2,1-4H3
InChIKeyORTJZQSXUNPSJS-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.18
Rot. Bonds8

About 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 2725460) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID2725460
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20N4O4S/c1-12(24)13-5-7-16(25-2)14(9-13)11-28-19-20-21-22-23(19)15-6-8-17(26-3)18(10-15)27-4/h5-10H,11H2,1-4H3
InChIKeyORTJZQSXUNPSJS-UHFFFAOYSA-N
XLogP3.18
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 2725460) is 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is ORTJZQSXUNPSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12(24)13-5-7-16(25-2)14(9-13)11-28-19-20-21-22-23(19)15-6-8-17(26-3)18(10-15)27-4/h5-10H,11H2,1-4H3.
What are the key properties of 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 400.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2725460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).