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

C12H9N5S — CID 3005521

IUPAC4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cnccn2)n1-c1ccccc1
InChIInChI=1S/C12H9N5S/c18-12-16-15-11(10-8-13-6-7-14-10)17(12)9-4-2-1-3-5-9/h1-8H,(H,16,18)
InChIKeyXOOAGBKDTUZPRC-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.39
Rot. Bonds2

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

4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 3005521) has the molecular formula C12H9N5S and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID3005521
Molecular FormulaC12H9N5S
Molecular Weight255.31 g/mol
Exact Mass255.06
IUPAC Name4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cnccn2)n1-c1ccccc1
InChIInChI=1S/C12H9N5S/c18-12-16-15-11(10-8-13-6-7-14-10)17(12)9-4-2-1-3-5-9/h1-8H,(H,16,18)
InChIKeyXOOAGBKDTUZPRC-UHFFFAOYSA-N
XLogP2.39
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-(dipyridin-2-ylmethylideneamino)-4-phenylpiperazine-1-carbothioamide
CID 85469644
1-phenyl-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
CID 5369910
1,1-dimethyl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
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5-Pyrazin-2-yl-4-(2-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
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2,4-Dihydro-4-(phenylmethyl)-5-(3-pyridinyl)-3H-1,2,4-triazole-3-thione
CID 667615

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 3005521) is 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cnccn2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XOOAGBKDTUZPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5S/c18-12-16-15-11(10-8-13-6-7-14-10)17(12)9-4-2-1-3-5-9/h1-8H,(H,16,18).
What are the key properties of 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3005521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).