(2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

C17H23N5O2 — CID 136588962

IUPAC(2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H23N5O2/c1-2-3-9-18-17(24)22-11-13(23)10-14(22)16-19-15(20-21-16)12-7-5-4-6-8-12/h4-8,13-14,23H,2-3,9-11H2,1H3,(H,18,24)(H,19,20,21)/t13-,14+/m1/s1
InChIKeyJVJVKAHOHAZMOJ-KGLIPLIRSA-N
MW329.40 g/mol
LogP2.09
Rot. Bonds5

About (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

(2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide (PubChem CID 136588962) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
PubChem CID136588962
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H23N5O2/c1-2-3-9-18-17(24)22-11-13(23)10-14(22)16-19-15(20-21-16)12-7-5-4-6-8-12/h4-8,13-14,23H,2-3,9-11H2,1H3,(H,18,24)(H,19,20,21)/t13-,14+/m1/s1
InChIKeyJVJVKAHOHAZMOJ-KGLIPLIRSA-N
XLogP2.09
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide (CID 136588962) is (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide is CCCCNC(=O)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The InChIKey is JVJVKAHOHAZMOJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-2-3-9-18-17(24)22-11-13(23)10-14(22)16-19-15(20-21-16)12-7-5-4-6-8-12/h4-8,13-14,23H,2-3,9-11H2,1H3,(H,18,24)(H,19,20,21)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
(2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 136588962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).