(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

C8H12N4OS — CID 8629308

IUPAC(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCCn1c(S[C@H](C)C#N)n[nH]c1=O
InChIInChI=1S/C8H12N4OS/c1-3-4-12-7(13)10-11-8(12)14-6(2)5-9/h6H,3-4H2,1-2H3,(H,10,13)/t6-/m1/s1
InChIKeyXVIHOVXDLPZUIS-ZCFIWIBFSA-N
MW212.28 g/mol
LogP0.99
Rot. Bonds4

About (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 8629308) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID8629308
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCCn1c(S[C@H](C)C#N)n[nH]c1=O
InChIInChI=1S/C8H12N4OS/c1-3-4-12-7(13)10-11-8(12)14-6(2)5-9/h6H,3-4H2,1-2H3,(H,10,13)/t6-/m1/s1
InChIKeyXVIHOVXDLPZUIS-ZCFIWIBFSA-N
XLogP0.99
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 8629308) is (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is CCCn1c(S[C@H](C)C#N)n[nH]c1=O.
What is the InChIKey of (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is XVIHOVXDLPZUIS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-3-4-12-7(13)10-11-8(12)14-6(2)5-9/h6H,3-4H2,1-2H3,(H,10,13)/t6-/m1/s1.
What are the key properties of (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 212.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 8629308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).