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

C17H24N4O2 — CID 128982119

IUPAC3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2cccc(C)c2)C1
InChIInChI=1S/C17H24N4O2/c1-13-5-4-6-14(9-13)23-8-7-21-11-15(22-3)10-16(21)17-19-18-12-20(17)2/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyVNLMRWAEZSMMPR-CVEARBPZSA-N
MW316.41 g/mol
LogP1.96
Rot. Bonds6

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

3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 128982119) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID128982119
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2cccc(C)c2)C1
InChIInChI=1S/C17H24N4O2/c1-13-5-4-6-14(9-13)23-8-7-21-11-15(22-3)10-16(21)17-19-18-12-20(17)2/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3/t15-,16+/m1/s1
InChIKeyVNLMRWAEZSMMPR-CVEARBPZSA-N
XLogP1.96
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S,4R)-1-[2-(3-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128982263
3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128979924
3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 167918281
3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 146153704
[3-methyl-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 102788914
2-[3-(4-methyl-1,2,4-triazol-3-yl)phenoxy]ethanamine
CID 82472180
(2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol
CID 129340153
1-methyl-4-[2-(3-methylphenoxy)ethyl]piperidine
CID 58946190
9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62712519
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
(2R,6S)-2,6-dimethyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 51970005
4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine
CID 128978222

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 128982119) is 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2cccc(C)c2)C1.
What is the InChIKey of 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is VNLMRWAEZSMMPR-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13-5-4-6-14(9-13)23-8-7-21-11-15(22-3)10-16(21)17-19-18-12-20(17)2/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 316.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 128982119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).