3-methyl-1,2,4-thiadiazole-5-carbonitrile

C4H3N3S — CID 22099279

IUPAC3-methyl-1,2,4-thiadiazole-5-carbonitrile
SMILESCc1nsc(C#N)n1
InChIInChI=1S/C4H3N3S/c1-3-6-4(2-5)8-7-3/h1H3
InChIKeyZQOFTBZFHUPVOR-UHFFFAOYSA-N
MW125.16 g/mol
LogP0.72
Rot. Bonds

About 3-methyl-1,2,4-thiadiazole-5-carbonitrile

3-methyl-1,2,4-thiadiazole-5-carbonitrile (PubChem CID 22099279) has the molecular formula C4H3N3S and a molecular weight of 125.16 g/mol. Its IUPAC name is 3-methyl-1,2,4-thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-1,2,4-thiadiazole-5-carbonitrile
PubChem CID22099279
Molecular FormulaC4H3N3S
Molecular Weight125.16 g/mol
Exact Mass125.00
IUPAC Name3-methyl-1,2,4-thiadiazole-5-carbonitrile
SMILESCc1nsc(C#N)n1
InChIInChI=1S/C4H3N3S/c1-3-6-4(2-5)8-7-3/h1H3
InChIKeyZQOFTBZFHUPVOR-UHFFFAOYSA-N
XLogP0.72
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.16
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl-1,2,4-thiadiazole
CID 13028086
5-(Bromomethyl)-3-methyl-1,2,4-thiadiazole
CID 143843685
3,5-Diethyl-1,2,4-thiadiazole
CID 67571441
5-Methyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 20718414
3-Methyl-5-(trifluoromethyl)-1,2,4-thiadiazole
CID 23528318
CID 59497977
CID 59497977
Ethane;5-methyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 144394777
1,2,4-Thiadiazole-3,5-dicarbonitrile
CID 13172353
(3-Methyl-[1,2,4]thiadiazol-5-yl)-acetonitrile
CID 12260131
3-Methyl-5-(trichloromethyl)-1,2,4-thiadiazole
CID 20314496
(5-Methyl-1,2,4-thiadiazol-3-yl)methanethiol
CID 20699673
3-Ethyl-5-methyl-1,2,4-thiadiazole
CID 22947825

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4-thiadiazole-5-carbonitrile?
The IUPAC name of 3-methyl-1,2,4-thiadiazole-5-carbonitrile (CID 22099279) is 3-methyl-1,2,4-thiadiazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-1,2,4-thiadiazole-5-carbonitrile?
The canonical SMILES for 3-methyl-1,2,4-thiadiazole-5-carbonitrile is Cc1nsc(C#N)n1.
What is the InChIKey of 3-methyl-1,2,4-thiadiazole-5-carbonitrile?
The InChIKey is ZQOFTBZFHUPVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3S/c1-3-6-4(2-5)8-7-3/h1H3.
What are the key properties of 3-methyl-1,2,4-thiadiazole-5-carbonitrile?
3-methyl-1,2,4-thiadiazole-5-carbonitrile has a molecular weight of 125.16 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4-thiadiazole-5-carbonitrile is sourced from PubChem (CID 22099279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).