3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline

C13H15FN4O — CID 139349890

IUPAC3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
SMILESCn1cnnc1[C@H](F)C1(c2cccc(N)c2)COC1
InChIInChI=1S/C13H15FN4O/c1-18-8-16-17-12(18)11(14)13(6-19-7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7,15H2,1H3/t11-/m0/s1
InChIKeyZEDRJDYNJVUOLN-NSHDSACASA-N
MW262.29 g/mol
LogP1.38
Rot. Bonds3

About 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline

3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (PubChem CID 139349890) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.

Molecular Properties

Compound Name3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
PubChem CID139349890
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
SMILESCn1cnnc1[C@H](F)C1(c2cccc(N)c2)COC1
InChIInChI=1S/C13H15FN4O/c1-18-8-16-17-12(18)11(14)13(6-19-7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7,15H2,1H3/t11-/m0/s1
InChIKeyZEDRJDYNJVUOLN-NSHDSACASA-N
XLogP1.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1,1-Difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349600
3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349713
3-[3-[Fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]benzenamine
CID 139349805
3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349907
3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349998
3-[1,1,2-Trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350000
(S)-3-(3-(Fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)aniline
CID 139350052
3-[1-[Difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline
CID 139350066
3-[1,2-Difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350085
3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350312
3-[Fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 151398973
3-[1-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]aniline
CID 155190676

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The IUPAC name of 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (CID 139349890) is 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.
What is the SMILES notation for 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The canonical SMILES for 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is Cn1cnnc1[C@H](F)C1(c2cccc(N)c2)COC1.
What is the InChIKey of 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The InChIKey is ZEDRJDYNJVUOLN-NSHDSACASA-N. The full InChI is InChI=1S/C13H15FN4O/c1-18-8-16-17-12(18)11(14)13(6-19-7-13)9-3-2-4-10(15)5-9/h2-5,8,11H,6-7,15H2,1H3/t11-/m0/s1.
What are the key properties of 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline has a molecular weight of 262.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is sourced from PubChem (CID 139349890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).