1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid

C11H19N3O3 — CID 102645594

IUPAC1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCOCCn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C11H19N3O3/c1-4-17-6-5-14-9(7-8(2)3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyMHWUDDWRCRPKEQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.21
Rot. Bonds7

About 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid

1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645594) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645594
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCOCCn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C11H19N3O3/c1-4-17-6-5-14-9(7-8(2)3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyMHWUDDWRCRPKEQ-UHFFFAOYSA-N
XLogP1.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645500
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120436
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
CID 106456374
1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94942316
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
CID 103108488
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645594) is 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid is CCOCCn1nnc(C(=O)O)c1CC(C)C.
What is the InChIKey of 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is MHWUDDWRCRPKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-4-17-6-5-14-9(7-8(2)3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).