3-(5-oxopentyl)triazole-4-carbonitrile

C8H10N4O — CID 87815964

IUPAC3-(5-oxopentyl)triazole-4-carbonitrile
SMILESN#Cc1cnnn1CCCCC=O
InChIInChI=1S/C8H10N4O/c9-6-8-7-10-11-12(8)4-2-1-3-5-13/h5,7H,1-4H2
InChIKeyBVKSDZUENIMTQY-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.52
Rot. Bonds5

About 3-(5-oxopentyl)triazole-4-carbonitrile

3-(5-oxopentyl)triazole-4-carbonitrile (PubChem CID 87815964) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-(5-oxopentyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name3-(5-oxopentyl)triazole-4-carbonitrile
PubChem CID87815964
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name3-(5-oxopentyl)triazole-4-carbonitrile
SMILESN#Cc1cnnn1CCCCC=O
InChIInChI=1S/C8H10N4O/c9-6-8-7-10-11-12(8)4-2-1-3-5-13/h5,7H,1-4H2
InChIKeyBVKSDZUENIMTQY-UHFFFAOYSA-N
XLogP0.52
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxopentyl)triazole-4-carbonitrile?
The IUPAC name of 3-(5-oxopentyl)triazole-4-carbonitrile (CID 87815964) is 3-(5-oxopentyl)triazole-4-carbonitrile.
What is the SMILES notation for 3-(5-oxopentyl)triazole-4-carbonitrile?
The canonical SMILES for 3-(5-oxopentyl)triazole-4-carbonitrile is N#Cc1cnnn1CCCCC=O.
What is the InChIKey of 3-(5-oxopentyl)triazole-4-carbonitrile?
The InChIKey is BVKSDZUENIMTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c9-6-8-7-10-11-12(8)4-2-1-3-5-13/h5,7H,1-4H2.
What are the key properties of 3-(5-oxopentyl)triazole-4-carbonitrile?
3-(5-oxopentyl)triazole-4-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxopentyl)triazole-4-carbonitrile is sourced from PubChem (CID 87815964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).