5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole

C16H15BrN4S — CID 598194

IUPAC5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4S/c1-11-4-3-5-12(2)15(11)21-16(18-19-20-21)22-10-13-6-8-14(17)9-7-13/h3-9H,10H2,1-2H3
InChIKeyQKISJTQTJLLEOC-UHFFFAOYSA-N
MW375.30 g/mol
LogP4.33
Rot. Bonds4

About 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole

5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole (PubChem CID 598194) has the molecular formula C16H15BrN4S and a molecular weight of 375.30 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
PubChem CID598194
Molecular FormulaC16H15BrN4S
Molecular Weight375.30 g/mol
Exact Mass374.02
IUPAC Name5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4S/c1-11-4-3-5-12(2)15(11)21-16(18-19-20-21)22-10-13-6-8-14(17)9-7-13/h3-9H,10H2,1-2H3
InChIKeyQKISJTQTJLLEOC-UHFFFAOYSA-N
XLogP4.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-bromophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615935
1-(4-bromophenyl)-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 11291381
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
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-chloro-4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]thiadiazole
CID 29249830
methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 52520760
5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole
CID 78797821
5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 27024989
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 8916923

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole?
The IUPAC name of 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole (CID 598194) is 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole.
What is the SMILES notation for 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole?
The canonical SMILES for 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole is Cc1cccc(C)c1-n1nnnc1SCc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole?
The InChIKey is QKISJTQTJLLEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4S/c1-11-4-3-5-12(2)15(11)21-16(18-19-20-21)22-10-13-6-8-14(17)9-7-13/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole?
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole has a molecular weight of 375.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole is sourced from PubChem (CID 598194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).