2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine

C13H15F3N4 — CID 66205092

IUPAC2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C13H15F3N4/c1-8(2)5-17-6-9-7-20(19-18-9)10-3-11(14)13(16)12(15)4-10/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyQECVREUXRPUBMF-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.43
Rot. Bonds5

About 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine

2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66205092) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66205092
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C13H15F3N4/c1-8(2)5-17-6-9-7-20(19-18-9)10-3-11(14)13(16)12(15)4-10/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyQECVREUXRPUBMF-UHFFFAOYSA-N
XLogP2.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107370975
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107335706
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876
2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine
CID 116641604
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207273
4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole
CID 81449682
2-methyl-N-[[2-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447657

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine (CID 66205092) is 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine is CC(C)CNCc1cn(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is QECVREUXRPUBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-8(2)5-17-6-9-7-20(19-18-9)10-3-11(14)13(16)12(15)4-10/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine?
2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 284.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66205092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).