5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid

C9H10F5N3O3 — CID 102644529

IUPAC5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCCOCC(F)(F)F)c1C(F)F
InChIInChI=1S/C9H10F5N3O3/c10-7(11)6-5(8(18)19)15-16-17(6)2-1-3-20-4-9(12,13)14/h7H,1-4H2,(H,18,19)
InChIKeyMPZAXUWAGNCQEJ-UHFFFAOYSA-N
MW303.19 g/mol
LogP1.88
Rot. Bonds7

About 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (PubChem CID 102644529) has the molecular formula C9H10F5N3O3 and a molecular weight of 303.19 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
PubChem CID102644529
Molecular FormulaC9H10F5N3O3
Molecular Weight303.19 g/mol
Exact Mass303.06
IUPAC Name5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCCOCC(F)(F)F)c1C(F)F
InChIInChI=1S/C9H10F5N3O3/c10-7(11)6-5(8(18)19)15-16-17(6)2-1-3-20-4-9(12,13)14/h7H,1-4H2,(H,18,19)
InChIKeyMPZAXUWAGNCQEJ-UHFFFAOYSA-N
XLogP1.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 51.88
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

5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
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-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
CID 63106484
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 102644812
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
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid (CID 102644529) is 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is O=C(O)c1nnn(CCCOCC(F)(F)F)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is MPZAXUWAGNCQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5N3O3/c10-7(11)6-5(8(18)19)15-16-17(6)2-1-3-20-4-9(12,13)14/h7H,1-4H2,(H,18,19).
What are the key properties of 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 303.19 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).