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

C5H4N2S — CID 118466089

IUPAC5-ethynyl-3-methyl-1,2,4-thiadiazole
SMILESC#Cc1nc(C)ns1
InChIInChI=1S/C5H4N2S/c1-3-5-6-4(2)7-8-5/h1H,2H3
InChIKeyXTVZKBNBPGMKLQ-UHFFFAOYSA-N
MW124.17 g/mol
LogP0.83
Rot. Bonds

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

5-ethynyl-3-methyl-1,2,4-thiadiazole (PubChem CID 118466089) has the molecular formula C5H4N2S and a molecular weight of 124.17 g/mol. Its IUPAC name is 5-ethynyl-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-ethynyl-3-methyl-1,2,4-thiadiazole
PubChem CID118466089
Molecular FormulaC5H4N2S
Molecular Weight124.17 g/mol
Exact Mass124.01
IUPAC Name5-ethynyl-3-methyl-1,2,4-thiadiazole
SMILESC#Cc1nc(C)ns1
InChIInChI=1S/C5H4N2S/c1-3-5-6-4(2)7-8-5/h1H,2H3
InChIKeyXTVZKBNBPGMKLQ-UHFFFAOYSA-N
XLogP0.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(3-Methyl-[1,2,4]thiadiazol-5-yl)-acetonitrile
CID 12260131
3-Methyl-5-propan-2-yl-1,2,4-thiadiazole
CID 20605582
(5-Methyl-1,2,4-thiadiazol-3-yl)methanethiol
CID 20699673
3-Methyl-1,2,4-thiadiazole-5-carbonitrile
CID 22099279
3-Ethyl-5-methyl-1,2,4-thiadiazole
CID 22947825
5-Ethyl-3-methyl-1,2,4-thiadiazole
CID 23528320
2-(5-Methyl-1,2,4-thiadiazol-3-yl)ethanethial
CID 54034921
2-(3-Methyl-1,2,4-thiadiazol-5-yl)ethanethial
CID 54537904
(3-Methyl-1,2,4-thiadiazol-5-yl)methanethiol
CID 57260787

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-ethynyl-3-methyl-1,2,4-thiadiazole (CID 118466089) is 5-ethynyl-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-ethynyl-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-ethynyl-3-methyl-1,2,4-thiadiazole is C#Cc1nc(C)ns1.
What is the InChIKey of 5-ethynyl-3-methyl-1,2,4-thiadiazole?
The InChIKey is XTVZKBNBPGMKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S/c1-3-5-6-4(2)7-8-5/h1H,2H3.
What are the key properties of 5-ethynyl-3-methyl-1,2,4-thiadiazole?
5-ethynyl-3-methyl-1,2,4-thiadiazole has a molecular weight of 124.17 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 118466089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).