1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid

C13H22N4O3 — CID 103123203

IUPAC1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
SMILESCOCCCCn1nnc(C(=O)O)c1C1CCNCC1
InChIInChI=1S/C13H22N4O3/c1-20-9-3-2-8-17-12(10-4-6-14-7-5-10)11(13(18)19)15-16-17/h10,14H,2-9H2,1H3,(H,18,19)
InChIKeyQONZULZGSALLGI-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.87
Rot. Bonds7

About 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid

1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid (PubChem CID 103123203) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
PubChem CID103123203
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
SMILESCOCCCCn1nnc(C(=O)O)c1C1CCNCC1
InChIInChI=1S/C13H22N4O3/c1-20-9-3-2-8-17-12(10-4-6-14-7-5-10)11(13(18)19)15-16-17/h10,14H,2-9H2,1H3,(H,18,19)
InChIKeyQONZULZGSALLGI-UHFFFAOYSA-N
XLogP0.87
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123511
1-[2-(diethylamino)ethyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123333
methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate
CID 103123641
methyl 5-piperidin-4-yl-1-(2-propoxyethyl)triazole-4-carboxylate
CID 106456378
5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
CID 83161633
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
1-cyclopentyl-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123557
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-[(5-bromothiophen-3-yl)methyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123529
5-cyclopropyl-1-[3-(ethylamino)-3-oxopropyl]triazole-4-carboxylic acid
CID 62326659
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid (CID 103123203) is 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid is COCCCCn1nnc(C(=O)O)c1C1CCNCC1.
What is the InChIKey of 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid?
The InChIKey is QONZULZGSALLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-20-9-3-2-8-17-12(10-4-6-14-7-5-10)11(13(18)19)15-16-17/h10,14H,2-9H2,1H3,(H,18,19).
What are the key properties of 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid?
1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 103123203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).