[cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate

C12H16N4O2 — CID 86807452

IUPAC[cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate
SMILESN#CC(OC(=O)CCCCc1cn[nH]n1)C1CC1
InChIInChI=1S/C12H16N4O2/c13-7-11(9-5-6-9)18-12(17)4-2-1-3-10-8-14-16-15-10/h8-9,11H,1-6H2,(H,14,15,16)
InChIKeyPLSWPHCZOIESNY-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.36
Rot. Bonds7

About [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate

[cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate (PubChem CID 86807452) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate.

Molecular Properties

Compound Name[cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate
PubChem CID86807452
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name[cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate
SMILESN#CC(OC(=O)CCCCc1cn[nH]n1)C1CC1
InChIInChI=1S/C12H16N4O2/c13-7-11(9-5-6-9)18-12(17)4-2-1-3-10-8-14-16-15-10/h8-9,11H,1-6H2,(H,14,15,16)
InChIKeyPLSWPHCZOIESNY-UHFFFAOYSA-N
XLogP1.36
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate?
The IUPAC name of [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate (CID 86807452) is [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate.
What is the SMILES notation for [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate?
The canonical SMILES for [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate is N#CC(OC(=O)CCCCc1cn[nH]n1)C1CC1.
What is the InChIKey of [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate?
The InChIKey is PLSWPHCZOIESNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-7-11(9-5-6-9)18-12(17)4-2-1-3-10-8-14-16-15-10/h8-9,11H,1-6H2,(H,14,15,16).
What are the key properties of [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate?
[cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate has a molecular weight of 248.29 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(cyclopropyl)methyl] 5-(2H-triazol-4-yl)pentanoate is sourced from PubChem (CID 86807452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).