2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine

C21H20F6N4O2 — CID 142779885

IUPAC2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine
SMILESCn1ncnc1CC(N)(c1cccc(OCC(F)(F)F)c1)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C21H20F6N4O2/c1-31-18(29-13-30-31)10-19(28,14-4-2-6-16(8-14)32-11-20(22,23)24)15-5-3-7-17(9-15)33-12-21(25,26)27/h2-9,13H,10-12,28H2,1H3
InChIKeyALFIUMGQINNSHO-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.14
Rot. Bonds8

About 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine

2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine (PubChem CID 142779885) has the molecular formula C21H20F6N4O2 and a molecular weight of 474.41 g/mol. Its IUPAC name is 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine
PubChem CID142779885
Molecular FormulaC21H20F6N4O2
Molecular Weight474.41 g/mol
Exact Mass474.15
IUPAC Name2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine
SMILESCn1ncnc1CC(N)(c1cccc(OCC(F)(F)F)c1)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C21H20F6N4O2/c1-31-18(29-13-30-31)10-19(28,14-4-2-6-16(8-14)32-11-20(22,23)24)15-5-3-7-17(9-15)33-12-21(25,26)27/h2-9,13H,10-12,28H2,1H3
InChIKeyALFIUMGQINNSHO-UHFFFAOYSA-N
XLogP4.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine
CID 50959792
N-[(3-phenylmethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53570484
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97233061
5-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 9818477
5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 10314999
2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 12774371
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3-trifluorobutoxy)phenyl]ethenyl]-1,2,4-triazole
CID 18711757
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole
CID 23378909
1-Cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582338
(Z)-3-(3-isopropoxy-5-(trifluoromethyl)phenyl)-1-styryl-1H-1,2,4-triazole
CID 57524504
propan-2-yl (Z)-N-cyano-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate
CID 58503681
1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(1-methyltetrazol-5-yl)pentyl]urea
CID 58897878

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine?
The IUPAC name of 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine (CID 142779885) is 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine?
The canonical SMILES for 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine is Cn1ncnc1CC(N)(c1cccc(OCC(F)(F)F)c1)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine?
The InChIKey is ALFIUMGQINNSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O2/c1-31-18(29-13-30-31)10-19(28,14-4-2-6-16(8-14)32-11-20(22,23)24)15-5-3-7-17(9-15)33-12-21(25,26)27/h2-9,13H,10-12,28H2,1H3.
What are the key properties of 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine?
2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine has a molecular weight of 474.41 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine is sourced from PubChem (CID 142779885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).