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

C16H22N4O — CID 128982701

IUPAC5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCc2ccc(C)cc2)C1
InChIInChI=1S/C16H22N4O/c1-12-3-5-13(6-4-12)7-8-20-10-14(21-2)9-15(20)16-17-11-18-19-16/h3-6,11,14-15H,7-10H2,1-2H3,(H,17,18,19)/t14-,15+/m1/s1
InChIKeyQOOMYTKPIAKKEY-CABCVRRESA-N
MW286.38 g/mol
LogP2.12
Rot. Bonds5

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

5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128982701) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128982701
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCc2ccc(C)cc2)C1
InChIInChI=1S/C16H22N4O/c1-12-3-5-13(6-4-12)7-8-20-10-14(21-2)9-15(20)16-17-11-18-19-16/h3-6,11,14-15H,7-10H2,1-2H3,(H,17,18,19)/t14-,15+/m1/s1
InChIKeyQOOMYTKPIAKKEY-CABCVRRESA-N
XLogP2.12
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.12
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-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128982701) is 5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(CCc2ccc(C)cc2)C1.
What is the InChIKey of 5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is QOOMYTKPIAKKEY-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-3-5-13(6-4-12)7-8-20-10-14(21-2)9-15(20)16-17-11-18-19-16/h3-6,11,14-15H,7-10H2,1-2H3,(H,17,18,19)/t14-,15+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 286.38 g/mol, XLogP of 2.12, 5 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-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128982701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).