4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile

C14H15N5O2 — CID 137273757

IUPAC4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCCc2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C14H15N5O2/c1-9(20)10-4-5-11(8-15)12(7-10)16-6-2-3-13-17-14(21)19-18-13/h4-5,7,16H,2-3,6H2,1H3,(H2,17,18,19,21)
InChIKeyBSNJJUCAQSLXLY-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.22
Rot. Bonds6

About 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile

4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile (PubChem CID 137273757) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile
PubChem CID137273757
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCCc2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C14H15N5O2/c1-9(20)10-4-5-11(8-15)12(7-10)16-6-2-3-13-17-14(21)19-18-13/h4-5,7,16H,2-3,6H2,1H3,(H2,17,18,19,21)
InChIKeyBSNJJUCAQSLXLY-UHFFFAOYSA-N
XLogP1.22
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
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4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
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4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
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4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
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4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile (CID 137273757) is 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCCc2n[nH]c(=O)[nH]2)c1.
What is the InChIKey of 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile?
The InChIKey is BSNJJUCAQSLXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-9(20)10-4-5-11(8-15)12(7-10)16-6-2-3-13-17-14(21)19-18-13/h4-5,7,16H,2-3,6H2,1H3,(H2,17,18,19,21).
What are the key properties of 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile?
4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile is sourced from PubChem (CID 137273757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).