5-benzylsulfanyl-1-tert-butyltetrazole

C12H16N4S — CID 47124190

IUPAC5-benzylsulfanyl-1-tert-butyltetrazole
SMILESCC(C)(C)n1nnnc1SCc1ccccc1
InChIInChI=1S/C12H16N4S/c1-12(2,3)16-11(13-14-15-16)17-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyNGVVVZADDYZXCV-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.72
Rot. Bonds3

About 5-benzylsulfanyl-1-tert-butyltetrazole

5-benzylsulfanyl-1-tert-butyltetrazole (PubChem CID 47124190) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-benzylsulfanyl-1-tert-butyltetrazole.

Molecular Properties

Compound Name5-benzylsulfanyl-1-tert-butyltetrazole
PubChem CID47124190
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name5-benzylsulfanyl-1-tert-butyltetrazole
SMILESCC(C)(C)n1nnnc1SCc1ccccc1
InChIInChI=1S/C12H16N4S/c1-12(2,3)16-11(13-14-15-16)17-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyNGVVVZADDYZXCV-UHFFFAOYSA-N
XLogP2.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2266188
Tetrazole, 5-(2,6-difluorobenzylthio)-1-methyl-
CID 581253
1-Methyl-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 647032
5-(2-Fluoro-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 656320
5-(benzylsulfanyl)-1-methyl-1H-tetrazole
CID 2141459
5-Benzylsulfonyl-1-tert-butyltetrazole
CID 11129689
5-Benzylsulfanyl-1-cyclopentyl-1h-tetrazole
CID 47120921
2-(5-(benzylthio)-1h-tetrazol-1-yl)-N,N-dimethylethanamine
CID 132426993
1-Methyl-5-[(1-phenylvinyl)thio]-1h-tetrazole
CID 132471379
5-[(3-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 3493418
1-Cyclohexyl-5-[(2-fluorophenyl)methylsulfanyl]tetrazole
CID 17607688
1-Cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]tetrazole
CID 40059375

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-1-tert-butyltetrazole?
The IUPAC name of 5-benzylsulfanyl-1-tert-butyltetrazole (CID 47124190) is 5-benzylsulfanyl-1-tert-butyltetrazole.
What is the SMILES notation for 5-benzylsulfanyl-1-tert-butyltetrazole?
The canonical SMILES for 5-benzylsulfanyl-1-tert-butyltetrazole is CC(C)(C)n1nnnc1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-1-tert-butyltetrazole?
The InChIKey is NGVVVZADDYZXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-12(2,3)16-11(13-14-15-16)17-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 5-benzylsulfanyl-1-tert-butyltetrazole?
5-benzylsulfanyl-1-tert-butyltetrazole has a molecular weight of 248.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1-tert-butyltetrazole is sourced from PubChem (CID 47124190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).