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

C19H26N4O2 — CID 154757080

IUPAC3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CCOc2ccccc2C)C1
InChIInChI=1S/C19H26N4O2/c1-13-5-3-4-6-17(13)25-10-9-23-12-15(24-2)11-16(23)19-20-18(21-22-19)14-7-8-14/h3-6,14-16H,7-12H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1
InChIKeyPIDADGQEIPACAV-CVEARBPZSA-N
MW342.44 g/mol
LogP2.83
Rot. Bonds7

About 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole

3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 154757080) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID154757080
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CCOc2ccccc2C)C1
InChIInChI=1S/C19H26N4O2/c1-13-5-3-4-6-17(13)25-10-9-23-12-15(24-2)11-16(23)19-20-18(21-22-19)14-7-8-14/h3-6,14-16H,7-12H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1
InChIKeyPIDADGQEIPACAV-CVEARBPZSA-N
XLogP2.83
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 154757080) is 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CCOc2ccccc2C)C1.
What is the InChIKey of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is PIDADGQEIPACAV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13-5-3-4-6-17(13)25-10-9-23-12-15(24-2)11-16(23)19-20-18(21-22-19)14-7-8-14/h3-6,14-16H,7-12H2,1-2H3,(H,20,21,22)/t15-,16+/m1/s1.
What are the key properties of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 342.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 154757080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).