1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile

C10H16N4O2 — CID 63628965

IUPAC1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile
SMILESCCOC(CCn1cnc(C#N)n1)OCC
InChIInChI=1S/C10H16N4O2/c1-3-15-10(16-4-2)5-6-14-8-12-9(7-11)13-14/h8,10H,3-6H2,1-2H3
InChIKeyGTWFQMZUWUYQQY-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.94
Rot. Bonds7

About 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile

1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 63628965) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile
PubChem CID63628965
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile
SMILESCCOC(CCn1cnc(C#N)n1)OCC
InChIInChI=1S/C10H16N4O2/c1-3-15-10(16-4-2)5-6-14-8-12-9(7-11)13-14/h8,10H,3-6H2,1-2H3
InChIKeyGTWFQMZUWUYQQY-UHFFFAOYSA-N
XLogP0.94
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile (CID 63628965) is 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile is CCOC(CCn1cnc(C#N)n1)OCC.
What is the InChIKey of 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is GTWFQMZUWUYQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-3-15-10(16-4-2)5-6-14-8-12-9(7-11)13-14/h8,10H,3-6H2,1-2H3.
What are the key properties of 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile?
1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 224.26 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 63628965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).