5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile

C16H19N5O — CID 146558143

IUPAC5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCCCN2CCCC2)c1
InChIInChI=1S/C16H19N5O/c17-12-15-16(19-20-18-15)13-5-3-6-14(11-13)22-10-4-9-21-7-1-2-8-21/h3,5-6,11H,1-2,4,7-10H2,(H,18,19,20)
InChIKeyDYFPBKQOYCZABU-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.21
Rot. Bonds6

About 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 146558143) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID146558143
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCCCN2CCCC2)c1
InChIInChI=1S/C16H19N5O/c17-12-15-16(19-20-18-15)13-5-3-6-14(11-13)22-10-4-9-21-7-1-2-8-21/h3,5-6,11H,1-2,4,7-10H2,(H,18,19,20)
InChIKeyDYFPBKQOYCZABU-UHFFFAOYSA-N
XLogP2.21
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.21
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 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile (CID 146558143) is 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OCCCN2CCCC2)c1.
What is the InChIKey of 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is DYFPBKQOYCZABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c17-12-15-16(19-20-18-15)13-5-3-6-14(11-13)22-10-4-9-21-7-1-2-8-21/h3,5-6,11H,1-2,4,7-10H2,(H,18,19,20).
What are the key properties of 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 146558143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).