[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine

C14H17F3N4O2 — CID 131901923

IUPAC[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Cc2nc(CN)n(CC(F)(F)F)n2)cc1OC
InChIInChI=1S/C14H17F3N4O2/c1-22-10-4-3-9(5-11(10)23-2)6-12-19-13(7-18)21(20-12)8-14(15,16)17/h3-5H,6-8,18H2,1-2H3
InChIKeyIGOPQWRCPSNOMX-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.91
Rot. Bonds6

About [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine

[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 131901923) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID131901923
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Cc2nc(CN)n(CC(F)(F)F)n2)cc1OC
InChIInChI=1S/C14H17F3N4O2/c1-22-10-4-3-9(5-11(10)23-2)6-12-19-13(7-18)21(20-12)8-14(15,16)17/h3-5H,6-8,18H2,1-2H3
InChIKeyIGOPQWRCPSNOMX-UHFFFAOYSA-N
XLogP1.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol
CID 72908223
2-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-6-methylpyrimidin-4-amine
CID 62192255
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine
CID 60864984
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155498936
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethylpyrimidine
CID 60995827
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
CID 90129415
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine (CID 131901923) is [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine is COc1ccc(Cc2nc(CN)n(CC(F)(F)F)n2)cc1OC.
What is the InChIKey of [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is IGOPQWRCPSNOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-22-10-4-3-9(5-11(10)23-2)6-12-19-13(7-18)21(20-12)8-14(15,16)17/h3-5H,6-8,18H2,1-2H3.
What are the key properties of [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 330.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 131901923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).