4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol

C13H18N4OS — CID 110931391

IUPAC4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
SMILESCc1ccc(-n2nnnc2SCCCCO)cc1C
InChIInChI=1S/C13H18N4OS/c1-10-5-6-12(9-11(10)2)17-13(14-15-16-17)19-8-4-3-7-18/h5-6,9,18H,3-4,7-8H2,1-2H3
InChIKeyWQHCYQUUGUYCHA-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.14
Rot. Bonds6

About 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol

4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol (PubChem CID 110931391) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
PubChem CID110931391
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
SMILESCc1ccc(-n2nnnc2SCCCCO)cc1C
InChIInChI=1S/C13H18N4OS/c1-10-5-6-12(9-11(10)2)17-13(14-15-16-17)19-8-4-3-7-18/h5-6,9,18H,3-4,7-8H2,1-2H3
InChIKeyWQHCYQUUGUYCHA-UHFFFAOYSA-N
XLogP2.14
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.14
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-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931394
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931313
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
CID 110878049
3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 46683632
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
N-butan-2-yl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46677048
4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-ethyl-1,3-thiazole
CID 18166238
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 7661485
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)ethanone
CID 7661487
N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8977346
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol (CID 110931391) is 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol is Cc1ccc(-n2nnnc2SCCCCO)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol?
The InChIKey is WQHCYQUUGUYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-10-5-6-12(9-11(10)2)17-13(14-15-16-17)19-8-4-3-7-18/h5-6,9,18H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol?
4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol has a molecular weight of 278.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol is sourced from PubChem (CID 110931391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).