1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid

C16H21N5O3 — CID 142648062

IUPAC1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
SMILESCOc1ccccc1N1CCN(CCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C16H21N5O3/c1-24-15-5-3-2-4-14(15)20-9-6-19(7-10-20)8-11-21-12-13(16(22)23)17-18-21/h2-5,12H,6-11H2,1H3,(H,22,23)
InChIKeyFXAGXRBIMRCHLD-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.81
Rot. Bonds6

About 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid

1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid (PubChem CID 142648062) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
PubChem CID142648062
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
SMILESCOc1ccccc1N1CCN(CCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C16H21N5O3/c1-24-15-5-3-2-4-14(15)20-9-6-19(7-10-20)8-11-21-12-13(16(22)23)17-18-21/h2-5,12H,6-11H2,1H3,(H,22,23)
InChIKeyFXAGXRBIMRCHLD-UHFFFAOYSA-N
XLogP0.81
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142648016
1-(2-methoxyphenyl)-4-[2-(triazol-2-yl)ethyl]piperazine
CID 155941923
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]triazole-4-carboxylate
CID 122241532
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
propan-2-yl 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 110186525
1-[2-[4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229473
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46547494
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid (CID 142648062) is 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid is COc1ccccc1N1CCN(CCn2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid?
The InChIKey is FXAGXRBIMRCHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-24-15-5-3-2-4-14(15)20-9-6-19(7-10-20)8-11-21-12-13(16(22)23)17-18-21/h2-5,12H,6-11H2,1H3,(H,22,23).
What are the key properties of 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid?
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 142648062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).