2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine

C18H19FN4O3 — CID 162647096

IUPAC2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n(Cc3ccccc3F)n2)cc(OC)c1OC
InChIInChI=1S/C18H19FN4O3/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-18(20)23(22-17)10-11-6-4-5-7-13(11)19/h4-9H,10H2,1-3H3,(H2,20,21,22)
InChIKeyAQJGXOBFURVILN-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.74
Rot. Bonds6

About 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine

2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 162647096) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID162647096
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n(Cc3ccccc3F)n2)cc(OC)c1OC
InChIInChI=1S/C18H19FN4O3/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-18(20)23(22-17)10-11-6-4-5-7-13(11)19/h4-9H,10H2,1-3H3,(H2,20,21,22)
InChIKeyAQJGXOBFURVILN-UHFFFAOYSA-N
XLogP2.74
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 4725810
5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 2873615
5-Phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4119443
N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429244
3-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2312758
6-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4351757
3-(Cinnamylthio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 5919647
5-(3,4,5-Trimethoxyphenyl)-1H-1,2,4-triazole-3-ethanamine hydrochloride (1:1)
CID 66486746
1-butyl-N-[(3,4,5-trimethoxyphenyl)methyl]tetrazol-5-amine
CID 666461
3-(methylsulfanyl)-5-phenyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 9565349
5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178281
[5-(2,4-Dimethoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-[1-(4-fluoro-phenyl)-pentyl]-propyl-amine
CID 11282946

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine (CID 162647096) is 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is COc1cc(-c2nc(N)n(Cc3ccccc3F)n2)cc(OC)c1OC.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is AQJGXOBFURVILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-18(20)23(22-17)10-11-6-4-5-7-13(11)19/h4-9H,10H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine?
2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 358.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 162647096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).