1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole

C11H12N4OS — CID 553033

IUPAC1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole
SMILESC=CCSc1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C11H12N4OS/c1-3-8-17-11-12-13-14-15(11)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3
InChIKeySZRWRABOKOSFOA-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.95
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole

1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole (PubChem CID 553033) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole
PubChem CID553033
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole
SMILESC=CCSc1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C11H12N4OS/c1-3-8-17-11-12-13-14-15(11)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3
InChIKeySZRWRABOKOSFOA-UHFFFAOYSA-N
XLogP1.95
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-5-prop-2-enylsulfanyltetrazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole (CID 553033) is 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole is C=CCSc1nnnn1-c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole?
The InChIKey is SZRWRABOKOSFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-3-8-17-11-12-13-14-15(11)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole?
1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole has a molecular weight of 248.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-prop-2-enylsulfanyltetrazole is sourced from PubChem (CID 553033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).