1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C19H20N4O3S — CID 4882062

IUPAC1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCCOc1ccc(C(=O)C(C)Sc2nnnn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H20N4O3S/c1-4-26-17-9-5-14(6-10-17)18(24)13(2)27-19-20-21-22-23(19)15-7-11-16(25-3)12-8-15/h5-13H,4H2,1-3H3
InChIKeyXXEACQWQUISEPU-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.43
Rot. Bonds8

About 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 4882062) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID4882062
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCCOc1ccc(C(=O)C(C)Sc2nnnn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H20N4O3S/c1-4-26-17-9-5-14(6-10-17)18(24)13(2)27-19-20-21-22-23(19)15-7-11-16(25-3)12-8-15/h5-13H,4H2,1-3H3
InChIKeyXXEACQWQUISEPU-UHFFFAOYSA-N
XLogP3.43
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 4882062) is 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is CCOc1ccc(C(=O)C(C)Sc2nnnn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is XXEACQWQUISEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-26-17-9-5-14(6-10-17)18(24)13(2)27-19-20-21-22-23(19)15-7-11-16(25-3)12-8-15/h5-13H,4H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 384.46 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 4882062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).