3-methyl-1,2-thiazole-4-carbonitrile

C5H4N2S — CID 14707892

IUPAC3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nscc1C#N
InChIInChI=1S/C5H4N2S/c1-4-5(2-6)3-8-7-4/h3H,1H3
InChIKeyCLQASPKCRDAKSG-UHFFFAOYSA-N
MW124.17 g/mol
LogP1.32
Rot. Bonds

About 3-methyl-1,2-thiazole-4-carbonitrile

3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 14707892) has the molecular formula C5H4N2S and a molecular weight of 124.17 g/mol. Its IUPAC name is 3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID14707892
Molecular FormulaC5H4N2S
Molecular Weight124.17 g/mol
Exact Mass124.01
IUPAC Name3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nscc1C#N
InChIInChI=1S/C5H4N2S/c1-4-5(2-6)3-8-7-4/h3H,1H3
InChIKeyCLQASPKCRDAKSG-UHFFFAOYSA-N
XLogP1.32
TPSA36.68 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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-1,2-thiazole-4-carbonitrile (CID 14707892) is 3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1,2-thiazole-4-carbonitrile is Cc1nscc1C#N.
What is the InChIKey of 3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is CLQASPKCRDAKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S/c1-4-5(2-6)3-8-7-4/h3H,1H3.
What are the key properties of 3-methyl-1,2-thiazole-4-carbonitrile?
3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 124.17 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 14707892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).