N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine

C16H21F3N4 — CID 59532602

IUPACN-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1ccc(-n2nc(C(F)(F)F)nc2C)c(C)c1
InChIInChI=1S/C16H21F3N4/c1-5-22(6-2)10-13-7-8-14(11(3)9-13)23-12(4)20-15(21-23)16(17,18)19/h7-9H,5-6,10H2,1-4H3
InChIKeyZEBSBTMFSAWZLO-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.74
Rot. Bonds5

About N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine

N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine (PubChem CID 59532602) has the molecular formula C16H21F3N4 and a molecular weight of 326.37 g/mol. Its IUPAC name is N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine
PubChem CID59532602
Molecular FormulaC16H21F3N4
Molecular Weight326.37 g/mol
Exact Mass326.17
IUPAC NameN-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1ccc(-n2nc(C(F)(F)F)nc2C)c(C)c1
InChIInChI=1S/C16H21F3N4/c1-5-22(6-2)10-13-7-8-14(11(3)9-13)23-12(4)20-15(21-23)16(17,18)19/h7-9H,5-6,10H2,1-4H3
InChIKeyZEBSBTMFSAWZLO-UHFFFAOYSA-N
XLogP3.74
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine with MolForge

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Related Compounds

1-[5-Ethyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]-4-phenylpiperidine
CID 71762538
N-[cyclopropyl-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 168287195
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 11551417
3-chloro-5-methyl-4-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 63383535
3-chloro-5-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 63383537
1-(4-fluoro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-amine
CID 63860344
3,4-Dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium
CID 24822710
5-(2-Methylpropyl)-1-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 135018698
3-Phenyl-1-(p-tolyl)-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033793
1-Mesityl-3-phenyl-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033812
3-Phenyl-5-(trifluoromethyl)-1-(2-(trifluoromethyl)phenyl)-1h-1,2,4-triazole
CID 139033821
3-(4-fluorophenyl)-N,N-dimethyl-1-phenyl-1h-1,2,4-triazol-5-amine
CID 164575593

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine (CID 59532602) is N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine is CCN(CC)Cc1ccc(-n2nc(C(F)(F)F)nc2C)c(C)c1.
What is the InChIKey of N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine?
The InChIKey is ZEBSBTMFSAWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4/c1-5-22(6-2)10-13-7-8-14(11(3)9-13)23-12(4)20-15(21-23)16(17,18)19/h7-9H,5-6,10H2,1-4H3.
What are the key properties of N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine?
N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine has a molecular weight of 326.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 59532602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).