1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H14F3N3O3 — CID 102642707

IUPAC1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCCC2CCCO2)c1C(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)9-8(10(18)19)15-16-17(9)5-1-3-7-4-2-6-20-7/h7H,1-6H2,(H,18,19)
InChIKeyUKUNAZLXJYQARL-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.95
Rot. Bonds5

About 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642707) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642707
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCCC2CCCO2)c1C(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)9-8(10(18)19)15-16-17(9)5-1-3-7-4-2-6-20-7/h7H,1-6H2,(H,18,19)
InChIKeyUKUNAZLXJYQARL-UHFFFAOYSA-N
XLogP1.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
ethyl 1-[3-(oxolan-2-yl)propyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105219
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82205221
ethyl 1-[3-(oxolan-2-yl)propyl]tetrazole-5-carboxylate
CID 79318250
4,6-dimethyl-2-oxo-1-[3-(oxolan-2-yl)propyl]pyridine-3-carboxylic acid
CID 65163089
5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
CID 103121895
1-[3-(oxolan-2-yl)propyl]pyrazole-3-carboxylic acid
CID 65162534
5-tert-butyl-1-[2-(oxolan-2-yl)ethyl]triazol-4-amine
CID 79547485
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155
2-[1-[3-(oxolan-2-yl)propyl]piperidin-4-yl]acetic acid
CID 79608135
1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
CID 62055419

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642707) is 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCCC2CCCO2)c1C(F)(F)F.
What is the InChIKey of 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is UKUNAZLXJYQARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c12-11(13,14)9-8(10(18)19)15-16-17(9)5-1-3-7-4-2-6-20-7/h7H,1-6H2,(H,18,19).
What are the key properties of 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 293.25 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).