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

C9H14N4OS — CID 8626684

IUPAC4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCCCn1c(SCCCC#N)n[nH]c1=O
InChIInChI=1S/C9H14N4OS/c1-2-6-13-8(14)11-12-9(13)15-7-4-3-5-10/h2-4,6-7H2,1H3,(H,11,14)
InChIKeyBFFRNBQSWHLTRH-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.38
Rot. Bonds6

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

4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (PubChem CID 8626684) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
PubChem CID8626684
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCCCn1c(SCCCC#N)n[nH]c1=O
InChIInChI=1S/C9H14N4OS/c1-2-6-13-8(14)11-12-9(13)15-7-4-3-5-10/h2-4,6-7H2,1H3,(H,11,14)
InChIKeyBFFRNBQSWHLTRH-UHFFFAOYSA-N
XLogP1.38
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (CID 8626684) is 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is CCCn1c(SCCCC#N)n[nH]c1=O.
What is the InChIKey of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The InChIKey is BFFRNBQSWHLTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-2-6-13-8(14)11-12-9(13)15-7-4-3-5-10/h2-4,6-7H2,1H3,(H,11,14).
What are the key properties of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile has a molecular weight of 226.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 8626684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).