5-(9-bromononylsulfanyl)-1H-1,2,4-triazole

C11H20BrN3S — CID 105343439

IUPAC5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
SMILESBrCCCCCCCCCSc1ncn[nH]1
InChIInChI=1S/C11H20BrN3S/c12-8-6-4-2-1-3-5-7-9-16-11-13-10-14-15-11/h10H,1-9H2,(H,13,14,15)
InChIKeyRHIIHFRTHVVHJE-UHFFFAOYSA-N
MW306.27 g/mol
LogP4.02
Rot. Bonds10

About 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole

5-(9-bromononylsulfanyl)-1H-1,2,4-triazole (PubChem CID 105343439) has the molecular formula C11H20BrN3S and a molecular weight of 306.27 g/mol. Its IUPAC name is 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
PubChem CID105343439
Molecular FormulaC11H20BrN3S
Molecular Weight306.27 g/mol
Exact Mass305.06
IUPAC Name5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
SMILESBrCCCCCCCCCSc1ncn[nH]1
InChIInChI=1S/C11H20BrN3S/c12-8-6-4-2-1-3-5-7-9-16-11-13-10-14-15-11/h10H,1-9H2,(H,13,14,15)
InChIKeyRHIIHFRTHVVHJE-UHFFFAOYSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole (CID 105343439) is 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole is BrCCCCCCCCCSc1ncn[nH]1.
What is the InChIKey of 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is RHIIHFRTHVVHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3S/c12-8-6-4-2-1-3-5-7-9-16-11-13-10-14-15-11/h10H,1-9H2,(H,13,14,15).
What are the key properties of 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole?
5-(9-bromononylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 306.27 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-bromononylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 105343439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).