5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole

C13H18N4S — CID 78814972

IUPAC5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
SMILESCCCCSc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C13H18N4S/c1-4-5-9-18-13-14-15-16-17(13)12-10(2)7-6-8-11(12)3/h6-8H,4-5,9H2,1-3H3
InChIKeyMRGZMEQSNLLRJK-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.17
Rot. Bonds5

About 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole

5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole (PubChem CID 78814972) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
PubChem CID78814972
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
SMILESCCCCSc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C13H18N4S/c1-4-5-9-18-13-14-15-16-17(13)12-10(2)7-6-8-11(12)3/h6-8H,4-5,9H2,1-3H3
InChIKeyMRGZMEQSNLLRJK-UHFFFAOYSA-N
XLogP3.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
CID 110878049
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
CID 7532915
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole
CID 78797821
1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
CID 112771287
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate
CID 7660949
1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
CID 47110053
3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole
CID 17416055
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole?
The IUPAC name of 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole (CID 78814972) is 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole.
What is the SMILES notation for 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole?
The canonical SMILES for 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole is CCCCSc1nnnn1-c1c(C)cccc1C.
What is the InChIKey of 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole?
The InChIKey is MRGZMEQSNLLRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-4-5-9-18-13-14-15-16-17(13)12-10(2)7-6-8-11(12)3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole?
5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole has a molecular weight of 262.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole is sourced from PubChem (CID 78814972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).