4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide

C11H19N5O2 — CID 64530345

IUPAC4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)NCCCc2ncn[nH]2)C1
InChIInChI=1S/C11H19N5O2/c1-18-8-5-9(13-6-8)11(17)12-4-2-3-10-14-7-15-16-10/h7-9,13H,2-6H2,1H3,(H,12,17)(H,14,15,16)
InChIKeyPLWXOWBIOWYBLM-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.77
Rot. Bonds6

About 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide

4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 64530345) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID64530345
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)NCCCc2ncn[nH]2)C1
InChIInChI=1S/C11H19N5O2/c1-18-8-5-9(13-6-8)11(17)12-4-2-3-10-14-7-15-16-10/h7-9,13H,2-6H2,1H3,(H,12,17)(H,14,15,16)
InChIKeyPLWXOWBIOWYBLM-UHFFFAOYSA-N
XLogP-0.77
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
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 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide (CID 64530345) is 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide is COC1CNC(C(=O)NCCCc2ncn[nH]2)C1.
What is the InChIKey of 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is PLWXOWBIOWYBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-18-8-5-9(13-6-8)11(17)12-4-2-3-10-14-7-15-16-10/h7-9,13H,2-6H2,1H3,(H,12,17)(H,14,15,16).
What are the key properties of 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide?
4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 253.31 g/mol, XLogP of -0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 64530345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).