5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid

C9H13F2N3O4 — CID 102644714

IUPAC5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
SMILESCOCCOCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H13F2N3O4/c1-17-4-5-18-3-2-14-7(8(10)11)6(9(15)16)12-13-14/h8H,2-5H2,1H3,(H,15,16)
InChIKeyGYDXOWLKVDVPQB-UHFFFAOYSA-N
MW265.22 g/mol
LogP0.58
Rot. Bonds8

About 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 102644714) has the molecular formula C9H13F2N3O4 and a molecular weight of 265.22 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID102644714
Molecular FormulaC9H13F2N3O4
Molecular Weight265.22 g/mol
Exact Mass265.09
IUPAC Name5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
SMILESCOCCOCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H13F2N3O4/c1-17-4-5-18-3-2-14-7(8(10)11)6(9(15)16)12-13-14/h8H,2-5H2,1H3,(H,15,16)
InChIKeyGYDXOWLKVDVPQB-UHFFFAOYSA-N
XLogP0.58
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 102644529
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
1-[4-(diethylamino)-4-oxobutyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644567
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 102644812
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
CID 102644452
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid (CID 102644714) is 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid is COCCOCCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is GYDXOWLKVDVPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O4/c1-17-4-5-18-3-2-14-7(8(10)11)6(9(15)16)12-13-14/h8H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 265.22 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).