3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine

C9H15FN4 — CID 112564080

IUPAC3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine
SMILESCCn1ncnc1CC1(F)CC(N)C1
InChIInChI=1S/C9H15FN4/c1-2-14-8(12-6-13-14)5-9(10)3-7(11)4-9/h6-7H,2-5,11H2,1H3
InChIKeyCWKKOBGBSWPGPC-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.67
Rot. Bonds3

About 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine

3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine (PubChem CID 112564080) has the molecular formula C9H15FN4 and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine.

Molecular Properties

Compound Name3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine
PubChem CID112564080
Molecular FormulaC9H15FN4
Molecular Weight198.24 g/mol
Exact Mass198.13
IUPAC Name3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine
SMILESCCn1ncnc1CC1(F)CC(N)C1
InChIInChI=1S/C9H15FN4/c1-2-14-8(12-6-13-14)5-9(10)3-7(11)4-9/h6-7H,2-5,11H2,1H3
InChIKeyCWKKOBGBSWPGPC-UHFFFAOYSA-N
XLogP0.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclopentan-1-amine
CID 112565739
3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 112565806
3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 112567589
3-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 116538769
1-ethyl-5-[(3-methylazetidin-3-yl)methyl]-1,2,4-triazole
CID 79451521
3-ethoxy-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-ol
CID 106823381
4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 112562313
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401406
2-(aminomethyl)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 79855077
[2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81012067
5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole
CID 66050890
5-[[2-(chloromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-1,2,4-triazole
CID 66058072

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine?
The IUPAC name of 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine (CID 112564080) is 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine.
What is the SMILES notation for 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine?
The canonical SMILES for 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine is CCn1ncnc1CC1(F)CC(N)C1.
What is the InChIKey of 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine?
The InChIKey is CWKKOBGBSWPGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4/c1-2-14-8(12-6-13-14)5-9(10)3-7(11)4-9/h6-7H,2-5,11H2,1H3.
What are the key properties of 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine?
3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine has a molecular weight of 198.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine is sourced from PubChem (CID 112564080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).