5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid

C16H21F3N4O2 — CID 174213314

IUPAC5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
SMILESC1CC1c1n[nH]c(CC23CC(C4CNC4)(C2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4.C2HF3O2/c1-2-9(1)12-16-11(17-18-12)3-13-6-14(7-13,8-13)10-4-15-5-10;3-2(4,5)1(6)7/h9-10,15H,1-8H2,(H,16,17,18);(H,6,7)
InChIKeyCKUIDWYQCUXHSN-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.25
Rot. Bonds4

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

5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid (PubChem CID 174213314) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
PubChem CID174213314
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
SMILESC1CC1c1n[nH]c(CC23CC(C4CNC4)(C2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4.C2HF3O2/c1-2-9(1)12-16-11(17-18-12)3-13-6-14(7-13,8-13)10-4-15-5-10;3-2(4,5)1(6)7/h9-10,15H,1-8H2,(H,16,17,18);(H,6,7)
InChIKeyCKUIDWYQCUXHSN-UHFFFAOYSA-N
XLogP2.25
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid with MolForge

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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
6-(5-Cyclopropyl-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 169751239
1-(5-(2-Azaspiro[3.3]heptan-6-YL)-4H-1,2,4-triazol-3-YL)cyclopropan-1-OL trifluoroacetic acid
CID 169751664
6-(5-Cyclobutyl-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 169752257
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
6-(4H-1,2,4-Triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 170907270
6-(5-(3,3-Difluorocyclobutyl)-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 170907271

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid is C1CC1c1n[nH]c(CC23CC(C4CNC4)(C2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The InChIKey is CKUIDWYQCUXHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4.C2HF3O2/c1-2-9(1)12-16-11(17-18-12)3-13-6-14(7-13,8-13)10-4-15-5-10;3-2(4,5)1(6)7/h9-10,15H,1-8H2,(H,16,17,18);(H,6,7).
What are the key properties of 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid has a molecular weight of 358.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]methyl]-3-cyclopropyl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174213314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).