1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid

C10H15F2N3O3 — CID 102644440

IUPAC1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCCCCOCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C10H15F2N3O3/c1-2-3-5-18-6-4-15-8(9(11)12)7(10(16)17)13-14-15/h9H,2-6H2,1H3,(H,16,17)
InChIKeySKVVJYUQAQDBGU-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.73
Rot. Bonds8

About 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid

1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644440) has the molecular formula C10H15F2N3O3 and a molecular weight of 263.24 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644440
Molecular FormulaC10H15F2N3O3
Molecular Weight263.24 g/mol
Exact Mass263.11
IUPAC Name1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCCCCOCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C10H15F2N3O3/c1-2-3-5-18-6-4-15-8(9(11)12)7(10(16)17)13-14-15/h9H,2-6H2,1H3,(H,16,17)
InChIKeySKVVJYUQAQDBGU-UHFFFAOYSA-N
XLogP1.73
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644440) is 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid is CCCCOCCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is SKVVJYUQAQDBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O3/c1-2-3-5-18-6-4-15-8(9(11)12)7(10(16)17)13-14-15/h9H,2-6H2,1H3,(H,16,17).
What are the key properties of 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid?
1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 263.24 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).