1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone

C19H20N4O2S — CID 3579985

IUPAC1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C19H20N4O2S/c1-12-5-7-14(3)15(9-12)17(24)11-26-19-20-21-22-23(19)16-10-13(2)6-8-18(16)25-4/h5-10H,11H2,1-4H3
InChIKeySJBSWXYPKYBROX-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.57
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 3579985) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID3579985
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C19H20N4O2S/c1-12-5-7-14(3)15(9-12)17(24)11-26-19-20-21-22-23(19)16-10-13(2)6-8-18(16)25-4/h5-10H,11H2,1-4H3
InChIKeySJBSWXYPKYBROX-UHFFFAOYSA-N
XLogP3.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 3579985) is 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is SJBSWXYPKYBROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12-5-7-14(3)15(9-12)17(24)11-26-19-20-21-22-23(19)16-10-13(2)6-8-18(16)25-4/h5-10H,11H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 368.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 3579985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).