3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole

C17H21N7O — CID 128979924

IUPAC3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(Cc2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C17H21N7O/c1-22-12-18-20-17(22)16-8-15(25-2)11-23(16)10-13-9-19-24(21-13)14-6-4-3-5-7-14/h3-7,9,12,15-16H,8,10-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyUYFAAZKGBOJVBU-CVEARBPZSA-N
MW339.40 g/mol
LogP1.36
Rot. Bonds5

About 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole

3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 128979924) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID128979924
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(Cc2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C17H21N7O/c1-22-12-18-20-17(22)16-8-15(25-2)11-23(16)10-13-9-19-24(21-13)14-6-4-3-5-7-14/h3-7,9,12,15-16H,8,10-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyUYFAAZKGBOJVBU-CVEARBPZSA-N
XLogP1.36
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 128979924) is 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nncn2C)N(Cc2cnn(-c3ccccc3)n2)C1.
What is the InChIKey of 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is UYFAAZKGBOJVBU-CVEARBPZSA-N. The full InChI is InChI=1S/C17H21N7O/c1-22-12-18-20-17(22)16-8-15(25-2)11-23(16)10-13-9-19-24(21-13)14-6-4-3-5-7-14/h3-7,9,12,15-16H,8,10-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 339.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 128979924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).