3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole

C14H17F3N4 — CID 166083931

IUPAC3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
SMILESFC(F)(F)C1(c2nc(C34CC(C5CNC5)(C3)C4)n[nH]2)CC1
InChIInChI=1S/C14H17F3N4/c15-14(16,17)13(1-2-13)10-19-9(20-21-10)12-5-11(6-12,7-12)8-3-18-4-8/h8,18H,1-7H2,(H,19,20,21)
InChIKeyRQPKWNGAFBDDQP-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.04
Rot. Bonds3

About 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole

3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole (PubChem CID 166083931) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
PubChem CID166083931
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
SMILESFC(F)(F)C1(c2nc(C34CC(C5CNC5)(C3)C4)n[nH]2)CC1
InChIInChI=1S/C14H17F3N4/c15-14(16,17)13(1-2-13)10-19-9(20-21-10)12-5-11(6-12,7-12)8-3-18-4-8/h8,18H,1-7H2,(H,19,20,21)
InChIKeyRQPKWNGAFBDDQP-UHFFFAOYSA-N
XLogP2.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonane
CID 168204978
6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205162
6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane
CID 169104469
6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
CID 169104734
6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane
CID 169105600
1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine
CID 170068478
6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
CID 170785001
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
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
4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 174285807
[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
6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane
CID 169105505

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole (CID 166083931) is 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole is FC(F)(F)C1(c2nc(C34CC(C5CNC5)(C3)C4)n[nH]2)CC1.
What is the InChIKey of 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole?
The InChIKey is RQPKWNGAFBDDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c15-14(16,17)13(1-2-13)10-19-9(20-21-10)12-5-11(6-12,7-12)8-3-18-4-8/h8,18H,1-7H2,(H,19,20,21).
What are the key properties of 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole?
3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole has a molecular weight of 298.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole is sourced from PubChem (CID 166083931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).