4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol

C14H20N4OS — CID 110931394

IUPAC4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
SMILESCC(C)c1ccc(-n2nnnc2SCCCCO)cc1
InChIInChI=1S/C14H20N4OS/c1-11(2)12-5-7-13(8-6-12)18-14(15-16-17-18)20-10-4-3-9-19/h5-8,11,19H,3-4,9-10H2,1-2H3
InChIKeyPPLZQQIGINZVIH-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.65
Rot. Bonds7

About 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol

4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol (PubChem CID 110931394) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
PubChem CID110931394
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
SMILESCC(C)c1ccc(-n2nnnc2SCCCCO)cc1
InChIInChI=1S/C14H20N4OS/c1-11(2)12-5-7-13(8-6-12)18-14(15-16-17-18)20-10-4-3-9-19/h5-8,11,19H,3-4,9-10H2,1-2H3
InChIKeyPPLZQQIGINZVIH-UHFFFAOYSA-N
XLogP2.65
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931391
N-(3-methylbutan-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 18776157
5-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethyl]-1,3-thiazole
CID 166236985
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931313
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
4-[5-[3-(dimethylamino)propylsulfanyl]tetrazol-1-yl]phenol
CID 115872263
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7561504
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
CID 110878049
N-(cyclopentylcarbamoyl)-3-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24667835

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol?
The IUPAC name of 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol (CID 110931394) is 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol?
The canonical SMILES for 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol is CC(C)c1ccc(-n2nnnc2SCCCCO)cc1.
What is the InChIKey of 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol?
The InChIKey is PPLZQQIGINZVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-11(2)12-5-7-13(8-6-12)18-14(15-16-17-18)20-10-4-3-9-19/h5-8,11,19H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol?
4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol has a molecular weight of 292.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol is sourced from PubChem (CID 110931394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).