methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate

C17H21N5O4 — CID 122241532

IUPACmethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)N2CCN(c3ccccc3OC)CC2)nn1
InChIInChI=1S/C17H21N5O4/c1-25-15-6-4-3-5-14(15)20-7-9-21(10-8-20)16(23)12-22-11-13(18-19-22)17(24)26-2/h3-6,11H,7-10,12H2,1-2H3
InChIKeyMZDXELZILSHHOU-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.42
Rot. Bonds5

About methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 122241532) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate
PubChem CID122241532
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Namemethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)N2CCN(c3ccccc3OC)CC2)nn1
InChIInChI=1S/C17H21N5O4/c1-25-15-6-4-3-5-14(15)20-7-9-21(10-8-20)16(23)12-22-11-13(18-19-22)17(24)26-2/h3-6,11H,7-10,12H2,1-2H3
InChIKeyMZDXELZILSHHOU-UHFFFAOYSA-N
XLogP0.42
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142648016
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 142648062
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46547494
2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 12017077
2-anilino-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826557
2-(butan-2-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108993359
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
6-cyclopropyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 122160611
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952615
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 7317127

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate (CID 122241532) is methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)N2CCN(c3ccccc3OC)CC2)nn1.
What is the InChIKey of methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is MZDXELZILSHHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-25-15-6-4-3-5-14(15)20-7-9-21(10-8-20)16(23)12-22-11-13(18-19-22)17(24)26-2/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 122241532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).