2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid

C12H21N3O3 — CID 55107735

IUPAC2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nncn1CCOC)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-4-12(5-2,11(16)17)8-10-14-13-9-15(10)6-7-18-3/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyMHVPAQXOUKMPIB-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.36
Rot. Bonds8

About 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid

2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid (PubChem CID 55107735) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
PubChem CID55107735
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nncn1CCOC)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-4-12(5-2,11(16)17)8-10-14-13-9-15(10)6-7-18-3/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyMHVPAQXOUKMPIB-UHFFFAOYSA-N
XLogP1.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid with MolForge

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Related Compounds

2-Ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
CID 55107783
2-[(4-Cyclopentyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
CID 55107830
2-Ethyl-2-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 55108231
2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
CID 55108675
2-[(5-Tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
CID 55111655
4-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]-3,3-dimethylbutanoic acid
CID 55156535
2-[(4-Cyclopentyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
CID 61362190
2-Ethyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 61375890
2-[(4-Ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
CID 61376474
2,3-Dimethyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 61376672
2-Ethyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 61376673
2-Ethyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 61376866

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid (CID 55107735) is 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid is CCC(CC)(Cc1nncn1CCOC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid?
The InChIKey is MHVPAQXOUKMPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-12(5-2,11(16)17)8-10-14-13-9-15(10)6-7-18-3/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid?
2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]butanoic acid is sourced from PubChem (CID 55107735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).