3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid

C15H17F3N4O2 — CID 174209042

IUPAC3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)14(1-2-14)10-19-9(20-21-10)13-5-12(6-13,7-13)8-3-22(4-8)11(23)24/h8H,1-7H2,(H,23,24)(H,19,20,21)
InChIKeyYYDCWDXRMRFOKA-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.43
Rot. Bonds3

About 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid

3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid (PubChem CID 174209042) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid
PubChem CID174209042
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)14(1-2-14)10-19-9(20-21-10)13-5-12(6-13,7-13)8-3-22(4-8)11(23)24/h8H,1-7H2,(H,23,24)(H,19,20,21)
InChIKeyYYDCWDXRMRFOKA-UHFFFAOYSA-N
XLogP2.43
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
CID 166083931
tert-butyl 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104233
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)azetidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104498
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104780
tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105006
tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105324
6-(5-Cyclopropyl-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 169751239
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565716
6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 172397850
5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
CID 174213314
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 177253930
tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565745

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid (CID 174209042) is 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid is O=C(O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1.
What is the InChIKey of 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid?
The InChIKey is YYDCWDXRMRFOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c16-15(17,18)14(1-2-14)10-19-9(20-21-10)13-5-12(6-13,7-13)8-3-22(4-8)11(23)24/h8H,1-7H2,(H,23,24)(H,19,20,21).
What are the key properties of 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid?
3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 174209042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).