4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile

C15H18N4O2S — CID 17482311

IUPAC4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCCCCn1c(SCCOc2ccc(C#N)cc2)n[nH]c1=O
InChIInChI=1S/C15H18N4O2S/c1-2-3-8-19-14(20)17-18-15(19)22-10-9-21-13-6-4-12(11-16)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyXFQALYKJHCWCJS-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.41
Rot. Bonds8

About 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile

4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 17482311) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID17482311
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCCCCn1c(SCCOc2ccc(C#N)cc2)n[nH]c1=O
InChIInChI=1S/C15H18N4O2S/c1-2-3-8-19-14(20)17-18-15(19)22-10-9-21-13-6-4-12(11-16)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyXFQALYKJHCWCJS-UHFFFAOYSA-N
XLogP2.41
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile (CID 17482311) is 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile is CCCCn1c(SCCOc2ccc(C#N)cc2)n[nH]c1=O.
What is the InChIKey of 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is XFQALYKJHCWCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-2-3-8-19-14(20)17-18-15(19)22-10-9-21-13-6-4-12(11-16)5-7-13/h4-7H,2-3,8-10H2,1H3,(H,17,20).
What are the key properties of 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile has a molecular weight of 318.40 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 17482311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).