3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole

C16H21ClN4O2 — CID 128982102

IUPAC3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21ClN4O2/c1-20-11-18-19-16(20)15-9-14(22-2)10-21(15)7-8-23-13-5-3-12(17)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyQQARYLVNYKKSME-CABCVRRESA-N
MW336.82 g/mol
LogP2.31
Rot. Bonds6

About 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole

3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 128982102) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID128982102
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21ClN4O2/c1-20-11-18-19-16(20)15-9-14(22-2)10-21(15)7-8-23-13-5-3-12(17)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyQQARYLVNYKKSME-CABCVRRESA-N
XLogP2.31
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 128982102) is 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nncn2C)N(CCOc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is QQARYLVNYKKSME-CABCVRRESA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-20-11-18-19-16(20)15-9-14(22-2)10-21(15)7-8-23-13-5-3-12(17)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 336.82 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 128982102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).