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

C14H16N4OS — CID 64537769

IUPAC3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCCCn1c(SCC(C#N)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H16N4OS/c1-2-8-18-13(19)16-17-14(18)20-10-12(9-15)11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3,(H,16,19)
InChIKeyKKUNCPMVGWQWTC-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.38
Rot. Bonds6

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

3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile (PubChem CID 64537769) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
PubChem CID64537769
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCCCn1c(SCC(C#N)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C14H16N4OS/c1-2-8-18-13(19)16-17-14(18)20-10-12(9-15)11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3,(H,16,19)
InChIKeyKKUNCPMVGWQWTC-UHFFFAOYSA-N
XLogP2.38
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The IUPAC name of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile (CID 64537769) is 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile is CCCn1c(SCC(C#N)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The InChIKey is KKUNCPMVGWQWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-2-8-18-13(19)16-17-14(18)20-10-12(9-15)11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3,(H,16,19).
What are the key properties of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile has a molecular weight of 288.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile is sourced from PubChem (CID 64537769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).