2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile

C9H9N5S — CID 164588884

IUPAC2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)c1ncnn1-c1ncc(C#N)s1
InChIInChI=1S/C9H9N5S/c1-6(2)8-12-5-13-14(8)9-11-4-7(3-10)15-9/h4-6H,1-2H3
InChIKeyUHLMTGIEXOALFO-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.72
Rot. Bonds2

About 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile

2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 164588884) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
PubChem CID164588884
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)c1ncnn1-c1ncc(C#N)s1
InChIInChI=1S/C9H9N5S/c1-6(2)8-12-5-13-14(8)9-11-4-7(3-10)15-9/h4-6H,1-2H3
InChIKeyUHLMTGIEXOALFO-UHFFFAOYSA-N
XLogP1.72
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile (CID 164588884) is 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile is CC(C)c1ncnn1-c1ncc(C#N)s1.
What is the InChIKey of 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is UHLMTGIEXOALFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c1-6(2)8-12-5-13-14(8)9-11-4-7(3-10)15-9/h4-6H,1-2H3.
What are the key properties of 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile?
2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 219.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 164588884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).