1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole

C16H12N10O4S2 — CID 23249851

IUPAC1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2SCCSc2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N10O4S2/c27-25(28)13-5-1-11(2-6-13)23-15(17-19-21-23)31-9-10-32-16-18-20-22-24(16)12-3-7-14(8-4-12)26(29)30/h1-8H,9-10H2
InChIKeySGOSMXPSXXJVHI-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.34
Rot. Bonds9

About 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole

1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole (PubChem CID 23249851) has the molecular formula C16H12N10O4S2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole
PubChem CID23249851
Molecular FormulaC16H12N10O4S2
Molecular Weight472.47 g/mol
Exact Mass472.05
IUPAC Name1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2SCCSc2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N10O4S2/c27-25(28)13-5-1-11(2-6-13)23-15(17-19-21-23)31-9-10-32-16-18-20-22-24(16)12-3-7-14(8-4-12)26(29)30/h1-8H,9-10H2
InChIKeySGOSMXPSXXJVHI-UHFFFAOYSA-N
XLogP2.34
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole?
The IUPAC name of 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole (CID 23249851) is 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole is O=[N+]([O-])c1ccc(-n2nnnc2SCCSc2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole?
The InChIKey is SGOSMXPSXXJVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N10O4S2/c27-25(28)13-5-1-11(2-6-13)23-15(17-19-21-23)31-9-10-32-16-18-20-22-24(16)12-3-7-14(8-4-12)26(29)30/h1-8H,9-10H2.
What are the key properties of 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole?
1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole has a molecular weight of 472.47 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5-[2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethylsulfanyl]tetrazole is sourced from PubChem (CID 23249851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).