3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile

C8H11N3OS — CID 65277325

IUPAC3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESCC(C)c1nsc(C(C#N)CO)n1
InChIInChI=1S/C8H11N3OS/c1-5(2)7-10-8(13-11-7)6(3-9)4-12/h5-6,12H,4H2,1-2H3
InChIKeyZPTKSKAQAPGDNB-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.26
Rot. Bonds3

About 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile

3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile (PubChem CID 65277325) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile
PubChem CID65277325
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESCC(C)c1nsc(C(C#N)CO)n1
InChIInChI=1S/C8H11N3OS/c1-5(2)7-10-8(13-11-7)6(3-9)4-12/h5-6,12H,4H2,1-2H3
InChIKeyZPTKSKAQAPGDNB-UHFFFAOYSA-N
XLogP1.26
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile?
The IUPAC name of 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile (CID 65277325) is 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile.
What is the SMILES notation for 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile?
The canonical SMILES for 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile is CC(C)c1nsc(C(C#N)CO)n1.
What is the InChIKey of 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile?
The InChIKey is ZPTKSKAQAPGDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-5(2)7-10-8(13-11-7)6(3-9)4-12/h5-6,12H,4H2,1-2H3.
What are the key properties of 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile?
3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile has a molecular weight of 197.26 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile is sourced from PubChem (CID 65277325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).