1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole

C15H20N4S — CID 172619569

IUPAC1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole
SMILESC=Cc1ccc(Cn2nnnc2SCCCCC)cc1
InChIInChI=1S/C15H20N4S/c1-3-5-6-11-20-15-16-17-18-19(15)12-14-9-7-13(4-2)8-10-14/h4,7-10H,2-3,5-6,11-12H2,1H3
InChIKeyRLHFBHYDLNUBEC-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.65
Rot. Bonds8

About 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole

1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole (PubChem CID 172619569) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole
PubChem CID172619569
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole
SMILESC=Cc1ccc(Cn2nnnc2SCCCCC)cc1
InChIInChI=1S/C15H20N4S/c1-3-5-6-11-20-15-16-17-18-19(15)12-14-9-7-13(4-2)8-10-14/h4,7-10H,2-3,5-6,11-12H2,1H3
InChIKeyRLHFBHYDLNUBEC-UHFFFAOYSA-N
XLogP3.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.65
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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Related Compounds

1-[(4-ethenylphenyl)methyl]-5-hexyltetrazole
CID 172619601
2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole
CID 172619685
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
3-dodecyl-1-[(4-ethenylphenyl)methyl]-1,2,4-triazole
CID 172619669
1-ethenyl-4-hexylbenzene
CID 21225742
3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
CID 24522665
1-[(4-ethenylphenyl)methyl]-N-(2H-tetrazol-5-yl)tetrazol-5-amine
CID 172619813
1-benzyl-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47124187
2-[(4-ethenylphenyl)methyl]-5-propyltetrazole
CID 172619544
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline
CID 132600839
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
CID 19194729

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole (CID 172619569) is 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole is C=Cc1ccc(Cn2nnnc2SCCCCC)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole?
The InChIKey is RLHFBHYDLNUBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-3-5-6-11-20-15-16-17-18-19(15)12-14-9-7-13(4-2)8-10-14/h4,7-10H,2-3,5-6,11-12H2,1H3.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole?
1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole has a molecular weight of 288.42 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-5-pentylsulfanyltetrazole is sourced from PubChem (CID 172619569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).