2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole

C16H22N4S — CID 172619685

IUPAC2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole
SMILESC=Cc1ccc(Cn2nnc(SCCCCCC)n2)cc1
InChIInChI=1S/C16H22N4S/c1-3-5-6-7-12-21-16-17-19-20(18-16)13-15-10-8-14(4-2)9-11-15/h4,8-11H,2-3,5-7,12-13H2,1H3
InChIKeyAIRZBAPUCDYGTM-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.04
Rot. Bonds9

About 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole

2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole (PubChem CID 172619685) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole
PubChem CID172619685
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole
SMILESC=Cc1ccc(Cn2nnc(SCCCCCC)n2)cc1
InChIInChI=1S/C16H22N4S/c1-3-5-6-7-12-21-16-17-19-20(18-16)13-15-10-8-14(4-2)9-11-15/h4,8-11H,2-3,5-7,12-13H2,1H3
InChIKeyAIRZBAPUCDYGTM-UHFFFAOYSA-N
XLogP4.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole?
The IUPAC name of 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole (CID 172619685) is 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole.
What is the SMILES notation for 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole?
The canonical SMILES for 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole is C=Cc1ccc(Cn2nnc(SCCCCCC)n2)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole?
The InChIKey is AIRZBAPUCDYGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-3-5-6-7-12-21-16-17-19-20(18-16)13-15-10-8-14(4-2)9-11-15/h4,8-11H,2-3,5-7,12-13H2,1H3.
What are the key properties of 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole?
2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole has a molecular weight of 302.45 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole is sourced from PubChem (CID 172619685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).