3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C10H15N7S — CID 64580175

IUPAC3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCn3cnnc3C2)n[nH]c1=S
InChIInChI=1S/C10H15N7S/c1-2-3-17-9(13-14-10(17)18)15-4-5-16-7-11-12-8(16)6-15/h7H,2-6H2,1H3,(H,14,18)
InChIKeyZWZUOIATLPBWGD-UHFFFAOYSA-N
MW265.35 g/mol
LogP0.96
Rot. Bonds3

About 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 64580175) has the molecular formula C10H15N7S and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID64580175
Molecular FormulaC10H15N7S
Molecular Weight265.35 g/mol
Exact Mass265.11
IUPAC Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCn3cnnc3C2)n[nH]c1=S
InChIInChI=1S/C10H15N7S/c1-2-3-17-9(13-14-10(17)18)15-4-5-16-7-11-12-8(16)6-15/h7H,2-6H2,1H3,(H,14,18)
InChIKeyZWZUOIATLPBWGD-UHFFFAOYSA-N
XLogP0.96
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 64580175) is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N2CCn3cnnc3C2)n[nH]c1=S.
What is the InChIKey of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZWZUOIATLPBWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7S/c1-2-3-17-9(13-14-10(17)18)15-4-5-16-7-11-12-8(16)6-15/h7H,2-6H2,1H3,(H,14,18).
What are the key properties of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 265.35 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64580175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).