3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile

C7H4N2S — CID 67474541

IUPAC3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile
SMILESCc1cc(C#CC#N)sn1
InChIInChI=1S/C7H4N2S/c1-6-5-7(10-9-6)3-2-4-8/h5H,1H3
InChIKeyXUPMLYKSJKYXBO-UHFFFAOYSA-N
MW148.19 g/mol
LogP1.33
Rot. Bonds

About 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile

3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile (PubChem CID 67474541) has the molecular formula C7H4N2S and a molecular weight of 148.19 g/mol. Its IUPAC name is 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile
PubChem CID67474541
Molecular FormulaC7H4N2S
Molecular Weight148.19 g/mol
Exact Mass148.01
IUPAC Name3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile
SMILESCc1cc(C#CC#N)sn1
InChIInChI=1S/C7H4N2S/c1-6-5-7(10-9-6)3-2-4-8/h5H,1H3
InChIKeyXUPMLYKSJKYXBO-UHFFFAOYSA-N
XLogP1.33
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 51.33
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

3-Methyl-1,2-thiazole-5-carbonitrile
CID 19738255
3,5-Dimethylisothiazole
CID 574809
3-(Bromomethyl)-5-methyl-1,2-thiazole
CID 130713297
3-Methyl-5-(trifluoromethyl)-1,2-thiazole
CID 118466008
5-Methyl-3-(trifluoromethyl)-1,2-thiazole
CID 118466344
Ethane;5-methyl-3-(trifluoromethyl)-1,2-thiazole
CID 164541525
5-Ethyl-3-methylisothiazole
CID 20770534
5-Methyl-3-isothiazolecarbonitrile
CID 60069418
5-(Bromomethyl)-3-methyl-1,2-thiazole
CID 85713359
3-Methyl-5-prop-1-ynyl-1,2-thiazole
CID 54346384
3-Methyl-5-prop-2-ynyl-1,2-thiazole
CID 57201114
CID 59269615
CID 59269615

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile?
The IUPAC name of 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile (CID 67474541) is 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile is Cc1cc(C#CC#N)sn1.
What is the InChIKey of 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile?
The InChIKey is XUPMLYKSJKYXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2S/c1-6-5-7(10-9-6)3-2-4-8/h5H,1H3.
What are the key properties of 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile?
3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile has a molecular weight of 148.19 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynenitrile is sourced from PubChem (CID 67474541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).