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

C8H9N5O2S — CID 607496

IUPAC6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCSc1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C8H9N5O2S/c1-2-3-16-8-10-7-9-4-6(13(14)15)5-12(7)11-8/h4-5H,2-3H2,1H3
InChIKeyUBKBRFLLSLEZLQ-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.53
Rot. Bonds4

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

6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 607496) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID607496
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCSc1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C8H9N5O2S/c1-2-3-16-8-10-7-9-4-6(13(14)15)5-12(7)11-8/h4-5H,2-3H2,1H3
InChIKeyUBKBRFLLSLEZLQ-UHFFFAOYSA-N
XLogP1.53
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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CID 15325484
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CID 2979334
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CID 12756621
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CID 67052509
CID 67052509
CID 67052510
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CID 86233145
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CID 162520226
CID 162520226

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 607496) is 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCSc1nc2ncc([N+](=O)[O-])cn2n1.
What is the InChIKey of 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UBKBRFLLSLEZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-2-3-16-8-10-7-9-4-6(13(14)15)5-12(7)11-8/h4-5H,2-3H2,1H3.
What are the key properties of 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 239.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 607496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).