5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole

C9H15FN4 — CID 112563550

IUPAC5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(F)CNC1
InChIInChI=1S/C9H15FN4/c1-7(2)14-8(12-6-13-14)3-9(10)4-11-5-9/h6-7,11H,3-5H2,1-2H3
InChIKeyGWUBVFOPHFWKMO-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.71
Rot. Bonds3

About 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole

5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 112563550) has the molecular formula C9H15FN4 and a molecular weight of 198.25 g/mol. Its IUPAC name is 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID112563550
Molecular FormulaC9H15FN4
Molecular Weight198.25 g/mol
Exact Mass198.13
IUPAC Name5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(F)CNC1
InChIInChI=1S/C9H15FN4/c1-7(2)14-8(12-6-13-14)3-9(10)4-11-5-9/h6-7,11H,3-5H2,1-2H3
InChIKeyGWUBVFOPHFWKMO-UHFFFAOYSA-N
XLogP0.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine
CID 123905502
6-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 171533053
2-Methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine
CID 45791156
(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 28064532
N-ethyl-4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603457
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylbutan-2-amine
CID 65603458
4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylbutan-2-amine
CID 65603459
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 65603656
4,4,4-trifluoro-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603657
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65605867
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-amine
CID 65606063
4,4,4-Trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606064

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole (CID 112563550) is 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC1(F)CNC1.
What is the InChIKey of 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is GWUBVFOPHFWKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4/c1-7(2)14-8(12-6-13-14)3-9(10)4-11-5-9/h6-7,11H,3-5H2,1-2H3.
What are the key properties of 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 198.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 112563550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).