4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile

C13H9N5OS — CID 68657941

IUPAC4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile
SMILESN#CC1=NSCN1Oc1nccnc1-c1ccccc1
InChIInChI=1S/C13H9N5OS/c14-8-11-17-20-9-18(11)19-13-12(15-6-7-16-13)10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyLEXSHDYMJHPJNR-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.28
Rot. Bonds3

About 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile

4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile (PubChem CID 68657941) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile
PubChem CID68657941
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile
SMILESN#CC1=NSCN1Oc1nccnc1-c1ccccc1
InChIInChI=1S/C13H9N5OS/c14-8-11-17-20-9-18(11)19-13-12(15-6-7-16-13)10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyLEXSHDYMJHPJNR-UHFFFAOYSA-N
XLogP2.28
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile?
The IUPAC name of 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile (CID 68657941) is 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile.
What is the SMILES notation for 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile?
The canonical SMILES for 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile is N#CC1=NSCN1Oc1nccnc1-c1ccccc1.
What is the InChIKey of 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile?
The InChIKey is LEXSHDYMJHPJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c14-8-11-17-20-9-18(11)19-13-12(15-6-7-16-13)10-4-2-1-3-5-10/h1-7H,9H2.
What are the key properties of 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile?
4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile has a molecular weight of 283.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpyrazin-2-yl)oxy-5H-1,2,4-thiadiazole-3-carbonitrile is sourced from PubChem (CID 68657941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).