4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

C9H9N5S — CID 1282446

IUPAC4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C9H9N5S/c1-2-5-14-8(12-13-9(14)15)7-6-10-3-4-11-7/h2-4,6H,1,5H2,(H,13,15)
InChIKeyMMLSOLMKEDLYOV-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.58
Rot. Bonds3

About 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 1282446) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID1282446
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cnccn2)n[nH]c1=S
InChIInChI=1S/C9H9N5S/c1-2-5-14-8(12-13-9(14)15)7-6-10-3-4-11-7/h2-4,6H,1,5H2,(H,13,15)
InChIKeyMMLSOLMKEDLYOV-UHFFFAOYSA-N
XLogP1.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 1282446) is 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cnccn2)n[nH]c1=S.
What is the InChIKey of 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MMLSOLMKEDLYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c1-2-5-14-8(12-13-9(14)15)7-6-10-3-4-11-7/h2-4,6H,1,5H2,(H,13,15).
What are the key properties of 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 219.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1282446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).