4-ethynyl-1,3-thiazole-5-carbonitrile

C6H2N2S — CID 167729804

IUPAC4-ethynyl-1,3-thiazole-5-carbonitrile
SMILESC#Cc1ncsc1C#N
InChIInChI=1S/C6H2N2S/c1-2-5-6(3-7)9-4-8-5/h1,4H
InChIKeyWYIOVLQNLRNTKD-UHFFFAOYSA-N
MW134.16 g/mol
LogP1.00
Rot. Bonds

About 4-ethynyl-1,3-thiazole-5-carbonitrile

4-ethynyl-1,3-thiazole-5-carbonitrile (PubChem CID 167729804) has the molecular formula C6H2N2S and a molecular weight of 134.16 g/mol. Its IUPAC name is 4-ethynyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-ethynyl-1,3-thiazole-5-carbonitrile
PubChem CID167729804
Molecular FormulaC6H2N2S
Molecular Weight134.16 g/mol
Exact Mass133.99
IUPAC Name4-ethynyl-1,3-thiazole-5-carbonitrile
SMILESC#Cc1ncsc1C#N
InChIInChI=1S/C6H2N2S/c1-2-5-6(3-7)9-4-8-5/h1,4H
InChIKeyWYIOVLQNLRNTKD-UHFFFAOYSA-N
XLogP1.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 51.00
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

5-sulfanyl-1,3-thiazole-4-carbonitrile
CID 45121851
5-tert-butyl-1,3-thiazole-4-carbonitrile
CID 59589209
5-chloro-6-ethynylpyridine-3-carbonitrile
CID 122241554
3-ethynyl-1-hydroxypyrazolo[4,5-d][1,3]thiazole
CID 146568846
4-(5-bromo-2-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 116867007
1,3-benzothiazole-5-carbonitrile
CID 10702104
4-(5-amino-1,3-thiazol-4-yl)benzonitrile
CID 62081865
4-(3-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 116866925
1,3-thiazole-2-carbonitrile;hydrochloride
CID 162215282
5-methyl-1,3-benzothiazole-6-carbonitrile
CID 129148958
4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazole-5-carbonitrile
CID 116866952
1,3-benzothiazole-7-carbonitrile
CID 69455274

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-ethynyl-1,3-thiazole-5-carbonitrile (CID 167729804) is 4-ethynyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-ethynyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-ethynyl-1,3-thiazole-5-carbonitrile is C#Cc1ncsc1C#N.
What is the InChIKey of 4-ethynyl-1,3-thiazole-5-carbonitrile?
The InChIKey is WYIOVLQNLRNTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N2S/c1-2-5-6(3-7)9-4-8-5/h1,4H.
What are the key properties of 4-ethynyl-1,3-thiazole-5-carbonitrile?
4-ethynyl-1,3-thiazole-5-carbonitrile has a molecular weight of 134.16 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 167729804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).