1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole

C20H22N8S2 — CID 71426319

IUPAC1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole
SMILESc1ccc(-n2nnnc2SCCCCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C20H22N8S2/c1(9-15-29-19-21-23-25-27(19)17-11-5-3-6-12-17)2-10-16-30-20-22-24-26-28(20)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyFROJBVRXGCFTLM-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.08
Rot. Bonds11

About 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole

1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole (PubChem CID 71426319) has the molecular formula C20H22N8S2 and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole
PubChem CID71426319
Molecular FormulaC20H22N8S2
Molecular Weight438.59 g/mol
Exact Mass438.14
IUPAC Name1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole
SMILESc1ccc(-n2nnnc2SCCCCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C20H22N8S2/c1(9-15-29-19-21-23-25-27(19)17-11-5-3-6-12-17)2-10-16-30-20-22-24-26-28(20)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyFROJBVRXGCFTLM-UHFFFAOYSA-N
XLogP4.08
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole?
The IUPAC name of 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole (CID 71426319) is 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole.
What is the SMILES notation for 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole?
The canonical SMILES for 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole is c1ccc(-n2nnnc2SCCCCCCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole?
The InChIKey is FROJBVRXGCFTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8S2/c1(9-15-29-19-21-23-25-27(19)17-11-5-3-6-12-17)2-10-16-30-20-22-24-26-28(20)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2.
What are the key properties of 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole?
1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole has a molecular weight of 438.59 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[6-(1-phenyltetrazol-5-yl)sulfanylhexylsulfanyl]tetrazole is sourced from PubChem (CID 71426319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).