1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole

C13H16N4OS — CID 47124186

IUPAC1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
SMILESc1ccc(Cn2nnnc2SCC2CCCO2)cc1
InChIInChI=1S/C13H16N4OS/c1-2-5-11(6-3-1)9-17-13(14-15-16-17)19-10-12-7-4-8-18-12/h1-3,5-6,12H,4,7-10H2
InChIKeyAICDVQIINVJMRF-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.99
Rot. Bonds5

About 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole

1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole (PubChem CID 47124186) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole.

Molecular Properties

Compound Name1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
PubChem CID47124186
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
SMILESc1ccc(Cn2nnnc2SCC2CCCO2)cc1
InChIInChI=1S/C13H16N4OS/c1-2-5-11(6-3-1)9-17-13(14-15-16-17)19-10-12-7-4-8-18-12/h1-3,5-6,12H,4,7-10H2
InChIKeyAICDVQIINVJMRF-UHFFFAOYSA-N
XLogP1.99
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole
CID 8003667
1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 9380044
4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
CID 45230266
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
1-(oxolan-2-ylmethyl)-5-(3-phenylpropyl)tetrazole
CID 71860522
1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenylpropyl)tetrazole
CID 96563588
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684
2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 17392960
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-cyclopentylacetamide
CID 45205906

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole?
The IUPAC name of 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole (CID 47124186) is 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole.
What is the SMILES notation for 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole?
The canonical SMILES for 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole is c1ccc(Cn2nnnc2SCC2CCCO2)cc1.
What is the InChIKey of 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole?
The InChIKey is AICDVQIINVJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-2-5-11(6-3-1)9-17-13(14-15-16-17)19-10-12-7-4-8-18-12/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole?
1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole has a molecular weight of 276.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole is sourced from PubChem (CID 47124186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).