4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile

C9H5N3OS — CID 15394763

IUPAC4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile
SMILESN#Cc1snc(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C9H5N3OS/c10-6-8-12(13)9(11-14-8)7-4-2-1-3-5-7/h1-5H
InChIKeyYRGZLRPWFMTCJZ-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.32
Rot. Bonds1

About 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile

4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile (PubChem CID 15394763) has the molecular formula C9H5N3OS and a molecular weight of 203.23 g/mol. Its IUPAC name is 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile.

Molecular Properties

Compound Name4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile
PubChem CID15394763
Molecular FormulaC9H5N3OS
Molecular Weight203.23 g/mol
Exact Mass203.02
IUPAC Name4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile
SMILESN#Cc1snc(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C9H5N3OS/c10-6-8-12(13)9(11-14-8)7-4-2-1-3-5-7/h1-5H
InChIKeyYRGZLRPWFMTCJZ-UHFFFAOYSA-N
XLogP1.32
TPSA63.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-4-oxido-1,2,4-thiadiazol-4-ium-5-carbonitrile
CID 10536743
3-phenyl-1,2,4-thiadiazole-5-carbonitrile
CID 15394762
5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-carbonitrile
CID 5325387
3-bromo-5-phenyl-1,2-thiazole-4-carbonitrile
CID 11140016
3-oxido-5-phenylthiadiazol-3-ium
CID 15554904
3-oxido-5-phenylthiatriazol-3-ium
CID 533869
7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
CID 141167613
bis(acetonitrile);1,1'-biphenyl
CID 175366291
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
2-oxido-3,4-diphenyl-1,2,5-thiadiazol-2-ium
CID 23279319
3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile
CID 5271969
3,5,6-triphenylpyrazine-2-carbonitrile
CID 134914114

Frequently Asked Questions

What is the IUPAC name of 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile?
The IUPAC name of 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile (CID 15394763) is 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile.
What is the SMILES notation for 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile?
The canonical SMILES for 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile is N#Cc1snc(-c2ccccc2)[n+]1[O-].
What is the InChIKey of 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile?
The InChIKey is YRGZLRPWFMTCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3OS/c10-6-8-12(13)9(11-14-8)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile?
4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile has a molecular weight of 203.23 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile is sourced from PubChem (CID 15394763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).