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

C13H14N4OS — CID 8005464

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCCn1c(SCc2ccccc2C#N)n[nH]c1=O
InChIInChI=1S/C13H14N4OS/c1-2-7-17-12(18)15-16-13(17)19-9-11-6-4-3-5-10(11)8-14/h3-6H,2,7,9H2,1H3,(H,15,18)
InChIKeyILVYCFUOAAENIX-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.15
Rot. Bonds5

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

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 8005464) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID8005464
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCCn1c(SCc2ccccc2C#N)n[nH]c1=O
InChIInChI=1S/C13H14N4OS/c1-2-7-17-12(18)15-16-13(17)19-9-11-6-4-3-5-10(11)8-14/h3-6H,2,7,9H2,1H3,(H,15,18)
InChIKeyILVYCFUOAAENIX-UHFFFAOYSA-N
XLogP2.15
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 8005464) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is CCCn1c(SCc2ccccc2C#N)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is ILVYCFUOAAENIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-7-17-12(18)15-16-13(17)19-9-11-6-4-3-5-10(11)8-14/h3-6H,2,7,9H2,1H3,(H,15,18).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 8005464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).