5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

C18H20N4O — CID 128979976

IUPAC5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cccc3ccccc23)C1
InChIInChI=1S/C18H20N4O/c1-23-15-9-17(18-19-12-20-21-18)22(11-15)10-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,12,15,17H,9-11H2,1H3,(H,19,20,21)/t15-,17+/m1/s1
InChIKeyLLCUDHMRFMGMLB-WBVHZDCISA-N
MW308.38 g/mol
LogP2.92
Rot. Bonds4

About 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128979976) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128979976
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cccc3ccccc23)C1
InChIInChI=1S/C18H20N4O/c1-23-15-9-17(18-19-12-20-21-18)22(11-15)10-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,12,15,17H,9-11H2,1H3,(H,19,20,21)/t15-,17+/m1/s1
InChIKeyLLCUDHMRFMGMLB-WBVHZDCISA-N
XLogP2.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128979976) is 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2cccc3ccccc23)C1.
What is the InChIKey of 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is LLCUDHMRFMGMLB-WBVHZDCISA-N. The full InChI is InChI=1S/C18H20N4O/c1-23-15-9-17(18-19-12-20-21-18)22(11-15)10-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,12,15,17H,9-11H2,1H3,(H,19,20,21)/t15-,17+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 308.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128979976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).