5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole

C12H20Br2N8O2S — CID 70484224

IUPAC5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole
SMILESCC(CCCBr)(c1nn[nH]n1)S(=O)(=O)C(C)(CCCBr)c1nn[nH]n1
InChIInChI=1S/C12H20Br2N8O2S/c1-11(5-3-7-13,9-15-19-20-16-9)25(23,24)12(2,6-4-8-14)10-17-21-22-18-10/h3-8H2,1-2H3,(H,15,16,19,20)(H,17,18,21,22)
InChIKeyGBUHMLFQPMNFLN-UHFFFAOYSA-N
MW500.22 g/mol
LogP1.61
Rot. Bonds10

About 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole

5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole (PubChem CID 70484224) has the molecular formula C12H20Br2N8O2S and a molecular weight of 500.22 g/mol. Its IUPAC name is 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole
PubChem CID70484224
Molecular FormulaC12H20Br2N8O2S
Molecular Weight500.22 g/mol
Exact Mass497.98
IUPAC Name5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole
SMILESCC(CCCBr)(c1nn[nH]n1)S(=O)(=O)C(C)(CCCBr)c1nn[nH]n1
InChIInChI=1S/C12H20Br2N8O2S/c1-11(5-3-7-13,9-15-19-20-16-9)25(23,24)12(2,6-4-8-14)10-17-21-22-18-10/h3-8H2,1-2H3,(H,15,16,19,20)(H,17,18,21,22)
InChIKeyGBUHMLFQPMNFLN-UHFFFAOYSA-N
XLogP1.61
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole with MolForge

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Related Compounds

5-(2-methylhexan-2-yl)-2H-tetrazole
CID 166949125
5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole
CID 18752805
2,2-bis(2H-tetrazol-5-yl)tridecan-7-one
CID 91173697
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
CID 143632830
O-[2-(2H-tetrazol-5-yl)propan-2-yl]hydroxylamine
CID 154283782
5-(2H-tetrazol-5-ylsulfonyl)-2H-tetrazole
CID 87453730
5-(2-ethoxypropan-2-yl)-2H-tetrazole
CID 116701279
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide
CID 148785658
ethyl 2-methyl-2-(2H-tetrazol-5-yl)propanoate
CID 10797568
butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate
CID 174581074
5-(1,1,2,2,2-pentachloroethyl)-2H-tetrazole
CID 69385216

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole?
The IUPAC name of 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole (CID 70484224) is 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole is CC(CCCBr)(c1nn[nH]n1)S(=O)(=O)C(C)(CCCBr)c1nn[nH]n1.
What is the InChIKey of 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole?
The InChIKey is GBUHMLFQPMNFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br2N8O2S/c1-11(5-3-7-13,9-15-19-20-16-9)25(23,24)12(2,6-4-8-14)10-17-21-22-18-10/h3-8H2,1-2H3,(H,15,16,19,20)(H,17,18,21,22).
What are the key properties of 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole?
5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole has a molecular weight of 500.22 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole is sourced from PubChem (CID 70484224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).