4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione

C10H9N7OS — CID 155550649

IUPAC4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(C=C2N=C(c3cnccn3)NO2)n[nH]c1=S
InChIInChI=1S/C10H9N7OS/c1-17-7(14-15-10(17)19)4-8-13-9(16-18-8)6-5-11-2-3-12-6/h2-5H,1H3,(H,13,16)(H,15,19)
InChIKeyVLMBUWKGXCHTAL-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.55
Rot. Bonds2

About 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 155550649) has the molecular formula C10H9N7OS and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID155550649
Molecular FormulaC10H9N7OS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(C=C2N=C(c3cnccn3)NO2)n[nH]c1=S
InChIInChI=1S/C10H9N7OS/c1-17-7(14-15-10(17)19)4-8-13-9(16-18-8)6-5-11-2-3-12-6/h2-5H,1H3,(H,13,16)(H,15,19)
InChIKeyVLMBUWKGXCHTAL-UHFFFAOYSA-N
XLogP0.55
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione (CID 155550649) is 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione is Cn1c(C=C2N=C(c3cnccn3)NO2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VLMBUWKGXCHTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7OS/c1-17-7(14-15-10(17)19)4-8-13-9(16-18-8)6-5-11-2-3-12-6/h2-5H,1H3,(H,13,16)(H,15,19).
What are the key properties of 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 275.30 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-pyrazin-2-yl-2H-1,2,4-oxadiazol-5-ylidene)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155550649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).