N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

C13H23N5O2 — CID 46988210

IUPACN-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
SMILESCCCOCC1CCN(C(=O)Nc2nc(C)n(C)n2)C1
InChIInChI=1S/C13H23N5O2/c1-4-7-20-9-11-5-6-18(8-11)13(19)15-12-14-10(2)17(3)16-12/h11H,4-9H2,1-3H3,(H,15,16,19)
InChIKeySHPBLKJVMYBYPL-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.40
Rot. Bonds5

About N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide (PubChem CID 46988210) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
PubChem CID46988210
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
SMILESCCCOCC1CCN(C(=O)Nc2nc(C)n(C)n2)C1
InChIInChI=1S/C13H23N5O2/c1-4-7-20-9-11-5-6-18(8-11)13(19)15-12-14-10(2)17(3)16-12/h11H,4-9H2,1-3H3,(H,15,16,19)
InChIKeySHPBLKJVMYBYPL-UHFFFAOYSA-N
XLogP1.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.40
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 N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide (CID 46988210) is N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide is CCCOCC1CCN(C(=O)Nc2nc(C)n(C)n2)C1.
What is the InChIKey of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is SHPBLKJVMYBYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-4-7-20-9-11-5-6-18(8-11)13(19)15-12-14-10(2)17(3)16-12/h11H,4-9H2,1-3H3,(H,15,16,19).
What are the key properties of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide?
N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 46988210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).