5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole

C12H13ClN4S — CID 78797821

IUPAC5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCC=CCl
InChIInChI=1S/C12H13ClN4S/c1-9-5-3-6-10(2)11(9)17-12(14-15-16-17)18-8-4-7-13/h3-7H,8H2,1-2H3
InChIKeyAFSJXHCRLUSQBL-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.12
Rot. Bonds4

About 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole

5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole (PubChem CID 78797821) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole
PubChem CID78797821
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCC=CCl
InChIInChI=1S/C12H13ClN4S/c1-9-5-3-6-10(2)11(9)17-12(14-15-16-17)18-8-4-7-13/h3-7H,8H2,1-2H3
InChIKeyAFSJXHCRLUSQBL-UHFFFAOYSA-N
XLogP3.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 27024989
5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
CID 78814972
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
CID 110878049
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
5-chloro-4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]thiadiazole
CID 29249830
1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
CID 47110053
1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
CID 112771287
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
CID 7532915
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate
CID 7660949
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole?
The IUPAC name of 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole (CID 78797821) is 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole.
What is the SMILES notation for 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole?
The canonical SMILES for 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole is Cc1cccc(C)c1-n1nnnc1SCC=CCl.
What is the InChIKey of 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole?
The InChIKey is AFSJXHCRLUSQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-9-5-3-6-10(2)11(9)17-12(14-15-16-17)18-8-4-7-13/h3-7H,8H2,1-2H3.
What are the key properties of 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole?
5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole has a molecular weight of 280.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole is sourced from PubChem (CID 78797821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).