(2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide

C17H19N5O2 — CID 42593336

IUPAC(2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C17H19N5O2/c18-16(23)15-9-5-11-22(15)17(24)14-12-21(20-19-14)10-4-8-13-6-2-1-3-7-13/h1-4,6-8,12,15H,5,9-11H2,(H2,18,23)/b8-4+/t15-/m0/s1
InChIKeyXJLLQRRSOUWBRD-LWUPOJRFSA-N
MW325.37 g/mol
LogP1.08
Rot. Bonds5

About (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 42593336) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID42593336
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C17H19N5O2/c18-16(23)15-9-5-11-22(15)17(24)14-12-21(20-19-14)10-4-8-13-6-2-1-3-7-13/h1-4,6-8,12,15H,5,9-11H2,(H2,18,23)/b8-4+/t15-/m0/s1
InChIKeyXJLLQRRSOUWBRD-LWUPOJRFSA-N
XLogP1.08
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide (CID 42593336) is (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1.
What is the InChIKey of (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XJLLQRRSOUWBRD-LWUPOJRFSA-N. The full InChI is InChI=1S/C17H19N5O2/c18-16(23)15-9-5-11-22(15)17(24)14-12-21(20-19-14)10-4-8-13-6-2-1-3-7-13/h1-4,6-8,12,15H,5,9-11H2,(H2,18,23)/b8-4+/t15-/m0/s1.
What are the key properties of (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42593336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).