3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline

C10H11FN4 — CID 177458365

IUPAC3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
SMILESNc1cccc(-c2cn(CC[18F])nn2)c1
InChIInChI=1S/C10H11FN4/c11-4-5-15-7-10(13-14-15)8-2-1-3-9(12)6-8/h1-3,6-7H,4-5,12H2/i11-1
InChIKeyGRNOXQGQRTUOOB-KXMUYVCJSA-N
MW205.23 g/mol
LogP1.50
Rot. Bonds3

About 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline

3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline (PubChem CID 177458365) has the molecular formula C10H11FN4 and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline.

Molecular Properties

Compound Name3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
PubChem CID177458365
Molecular FormulaC10H11FN4
Molecular Weight205.23 g/mol
Exact Mass205.10
IUPAC Name3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
SMILESNc1cccc(-c2cn(CC[18F])nn2)c1
InChIInChI=1S/C10H11FN4/c11-4-5-15-7-10(13-14-15)8-2-1-3-9(12)6-8/h1-3,6-7H,4-5,12H2/i11-1
InChIKeyGRNOXQGQRTUOOB-KXMUYVCJSA-N
XLogP1.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
3-(1-butyltriazol-4-yl)aniline
CID 123699431
3-[1-(3-phenylpropyl)triazol-4-yl]aniline
CID 141429766
3-(1-methyltriazol-4-yl)aniline
CID 89194018
2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid
CID 118954104
3-(1-tert-butyltriazol-4-yl)aniline
CID 165458885
ethane;4-(3-fluorophenyl)-1-propyltriazole
CID 155708968
3-(4-phenyltriazol-1-yl)propan-1-amine;hydrochloride
CID 86262386
3-[1-(2-aminoethyl)pyrazol-3-yl]aniline
CID 91614982
1-(2-fluoroethyl)-4-[4-(methoxymethyl)phenyl]triazole
CID 146397272
1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole
CID 167977006
2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide
CID 167799266

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline?
The IUPAC name of 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline (CID 177458365) is 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline.
What is the SMILES notation for 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline?
The canonical SMILES for 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline is Nc1cccc(-c2cn(CC[18F])nn2)c1.
What is the InChIKey of 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline?
The InChIKey is GRNOXQGQRTUOOB-KXMUYVCJSA-N. The full InChI is InChI=1S/C10H11FN4/c11-4-5-15-7-10(13-14-15)8-2-1-3-9(12)6-8/h1-3,6-7H,4-5,12H2/i11-1.
What are the key properties of 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline?
3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline has a molecular weight of 205.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline is sourced from PubChem (CID 177458365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).