2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile

C9H13N3OS — CID 65277327

IUPAC2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile
SMILESCC(C)(C)c1nsc(C(C#N)CO)n1
InChIInChI=1S/C9H13N3OS/c1-9(2,3)8-11-7(14-12-8)6(4-10)5-13/h6,13H,5H2,1-3H3
InChIKeyDYBCFSUICQZLCZ-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.44
Rot. Bonds2

About 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile

2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile (PubChem CID 65277327) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile
PubChem CID65277327
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile
SMILESCC(C)(C)c1nsc(C(C#N)CO)n1
InChIInChI=1S/C9H13N3OS/c1-9(2,3)8-11-7(14-12-8)6(4-10)5-13/h6,13H,5H2,1-3H3
InChIKeyDYBCFSUICQZLCZ-UHFFFAOYSA-N
XLogP1.44
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-(Propan-2-yl)-1,2,4-thiadiazol-5-yl)methanol
CID 17832025
3-Hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
CID 107306020
(3-Tert-butyl-1,2,4-thiadiazol-5-yl)methanol
CID 57736333
2-(3-Methyl-1,2,4-thiadiazol-5-yl)ethanol
CID 83674191
3-(2-Methoxyethyl)-5-propan-2-yl-1,2,4-thiadiazole
CID 178845697
3-Hydroxy-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65272927
1-(3-Methyl-1,2,4-thiadiazol-5-yl)propan-2-ol
CID 65273469
3-(3-Methyl-1,2,4-thiadiazol-5-yl)pentan-2-ol
CID 65273470
3-Methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-ol
CID 65273532
3-(3-Methyl-1,2,4-thiadiazol-5-yl)butan-2-ol
CID 65273533
2-(3-Methyl-1,2,4-thiadiazol-5-yl)pentan-3-ol
CID 65273535
2-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile
CID 65277323

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile?
The IUPAC name of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile (CID 65277327) is 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile is CC(C)(C)c1nsc(C(C#N)CO)n1.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile?
The InChIKey is DYBCFSUICQZLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-9(2,3)8-11-7(14-12-8)6(4-10)5-13/h6,13H,5H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile?
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile has a molecular weight of 211.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile is sourced from PubChem (CID 65277327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).