1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one

C14H16N4O2S — CID 60563799

IUPAC1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC=CCn1nnnc1SC(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16N4O2S/c1-4-9-18-14(15-16-17-18)21-10(2)13(19)11-5-7-12(20-3)8-6-11/h4-8,10H,1,9H2,2-3H3
InChIKeyOHSQJYWOBFOZIF-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.23
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one

1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 60563799) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID60563799
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC=CCn1nnnc1SC(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16N4O2S/c1-4-9-18-14(15-16-17-18)21-10(2)13(19)11-5-7-12(20-3)8-6-11/h4-8,10H,1,9H2,2-3H3
InChIKeyOHSQJYWOBFOZIF-UHFFFAOYSA-N
XLogP2.23
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one (CID 60563799) is 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one is C=CCn1nnnc1SC(C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is OHSQJYWOBFOZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-4-9-18-14(15-16-17-18)21-10(2)13(19)11-5-7-12(20-3)8-6-11/h4-8,10H,1,9H2,2-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one?
1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 304.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 60563799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).