2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile

C5H5N3S — CID 60756488

IUPAC2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile
SMILESCc1nnc(CC#N)s1
InChIInChI=1S/C5H5N3S/c1-4-7-8-5(9-4)2-3-6/h2H2,1H3
InChIKeyJSNNLWQVZYQLJS-UHFFFAOYSA-N
MW139.18 g/mol
LogP0.91
Rot. Bonds1

About 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile

2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile (PubChem CID 60756488) has the molecular formula C5H5N3S and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile
PubChem CID60756488
Molecular FormulaC5H5N3S
Molecular Weight139.18 g/mol
Exact Mass139.02
IUPAC Name2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile
SMILESCc1nnc(CC#N)s1
InChIInChI=1S/C5H5N3S/c1-4-7-8-5(9-4)2-3-6/h2H2,1H3
InChIKeyJSNNLWQVZYQLJS-UHFFFAOYSA-N
XLogP0.91
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile?
The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile (CID 60756488) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile is Cc1nnc(CC#N)s1.
What is the InChIKey of 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile?
The InChIKey is JSNNLWQVZYQLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S/c1-4-7-8-5(9-4)2-3-6/h2H2,1H3.
What are the key properties of 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile?
2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile has a molecular weight of 139.18 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)acetonitrile is sourced from PubChem (CID 60756488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).