methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate

C14H18N4O2S — CID 114332953

IUPACmethyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1SCCCCc1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-20-13(19)11-18-14(15-16-17-18)21-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyCWUNFVNWARMHHS-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.96
Rot. Bonds8

About methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate

methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate (PubChem CID 114332953) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
PubChem CID114332953
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Namemethyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1SCCCCc1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-20-13(19)11-18-14(15-16-17-18)21-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyCWUNFVNWARMHHS-UHFFFAOYSA-N
XLogP1.96
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
CID 106449589
methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 107878500
methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
CID 114491446
methyl 2-[5-[(5-bromo-3-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 104796026
methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 113454057
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate
CID 115465794
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
methyl 2-(5-pyrazolo[1,5-a]pyrazin-4-ylsulfanyltetrazol-1-yl)acetate
CID 104730112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate (CID 114332953) is methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1SCCCCc1ccccc1.
What is the InChIKey of methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate?
The InChIKey is CWUNFVNWARMHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-20-13(19)11-18-14(15-16-17-18)21-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate?
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate has a molecular weight of 306.39 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 114332953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).