4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine

C13H17N5O — CID 128975714

IUPAC4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2ccnc(C)c2)C1
InChIInChI=1S/C13H17N5O/c1-9-5-10(3-4-14-9)18-7-11(19-2)6-12(18)13-15-8-16-17-13/h3-5,8,11-12H,6-7H2,1-2H3,(H,15,16,17)/t11-,12+/m1/s1
InChIKeyLZMNEMNAQJXSJF-NEPJUHHUSA-N
MW259.31 g/mol
LogP1.47
Rot. Bonds3

About 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine

4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine (PubChem CID 128975714) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine.

Molecular Properties

Compound Name4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine
PubChem CID128975714
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2ccnc(C)c2)C1
InChIInChI=1S/C13H17N5O/c1-9-5-10(3-4-14-9)18-7-11(19-2)6-12(18)13-15-8-16-17-13/h3-5,8,11-12H,6-7H2,1-2H3,(H,15,16,17)/t11-,12+/m1/s1
InChIKeyLZMNEMNAQJXSJF-NEPJUHHUSA-N
XLogP1.47
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine?
The IUPAC name of 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine (CID 128975714) is 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine.
What is the SMILES notation for 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine?
The canonical SMILES for 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2ccnc(C)c2)C1.
What is the InChIKey of 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine?
The InChIKey is LZMNEMNAQJXSJF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-5-10(3-4-14-9)18-7-11(19-2)6-12(18)13-15-8-16-17-13/h3-5,8,11-12H,6-7H2,1-2H3,(H,15,16,17)/t11-,12+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine?
4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine has a molecular weight of 259.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-methylpyridine is sourced from PubChem (CID 128975714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).