6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C13H19N5O2S — CID 86233145

IUPAC6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCCCCCSc1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C13H19N5O2S/c1-2-3-4-5-6-7-8-21-13-15-12-14-9-11(18(19)20)10-17(12)16-13/h9-10H,2-8H2,1H3
InChIKeyXJGJHTCNMHRYHJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.49
Rot. Bonds9

About 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 86233145) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID86233145
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC Name6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCCCCCSc1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C13H19N5O2S/c1-2-3-4-5-6-7-8-21-13-15-12-14-9-11(18(19)20)10-17(12)16-13/h9-10H,2-8H2,1H3
InChIKeyXJGJHTCNMHRYHJ-UHFFFAOYSA-N
XLogP3.49
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 86233145) is 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCCCCCSc1nc2ncc([N+](=O)[O-])cn2n1.
What is the InChIKey of 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XJGJHTCNMHRYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-2-3-4-5-6-7-8-21-13-15-12-14-9-11(18(19)20)10-17(12)16-13/h9-10H,2-8H2,1H3.
What are the key properties of 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 309.39 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-octylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 86233145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).