2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone

C16H20N4O3 — CID 100830453

IUPAC2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(OCc2cn(CC(=O)N3CCCC3)nn2)cc1
InChIInChI=1S/C16H20N4O3/c1-22-14-4-6-15(7-5-14)23-12-13-10-20(18-17-13)11-16(21)19-8-2-3-9-19/h4-7,10H,2-3,8-9,11-12H2,1H3
InChIKeyMNOYUJIQVAHSEJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.49
Rot. Bonds6

About 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 100830453) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID100830453
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(OCc2cn(CC(=O)N3CCCC3)nn2)cc1
InChIInChI=1S/C16H20N4O3/c1-22-14-4-6-15(7-5-14)23-12-13-10-20(18-17-13)11-16(21)19-8-2-3-9-19/h4-7,10H,2-3,8-9,11-12H2,1H3
InChIKeyMNOYUJIQVAHSEJ-UHFFFAOYSA-N
XLogP1.49
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 100830453) is 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone is COc1ccc(OCc2cn(CC(=O)N3CCCC3)nn2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is MNOYUJIQVAHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-22-14-4-6-15(7-5-14)23-12-13-10-20(18-17-13)11-16(21)19-8-2-3-9-19/h4-7,10H,2-3,8-9,11-12H2,1H3.
What are the key properties of 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 316.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 100830453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).