N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine

C14H17F3N4 — CID 104997839

IUPACN-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H17F3N4/c1-3-4-18-12(7-13-19-8-20-21(13)2)14-10(16)5-9(15)6-11(14)17/h5-6,8,12,18H,3-4,7H2,1-2H3
InChIKeyQDRRKSUOVFGZKU-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.52
Rot. Bonds6

About N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine

N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine (PubChem CID 104997839) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
PubChem CID104997839
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC NameN-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H17F3N4/c1-3-4-18-12(7-13-19-8-20-21(13)2)14-10(16)5-9(15)6-11(14)17/h5-6,8,12,18H,3-4,7H2,1-2H3
InChIKeyQDRRKSUOVFGZKU-UHFFFAOYSA-N
XLogP2.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-methylimidazol-2-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 105011526
1-(4-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997809
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
N-[1-(3,6-dimethylpyridazin-4-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159598
N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997493
1-(3,4-difluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propylpropan-2-amine
CID 104997887
N-[1-(2-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159491
N-[1-(2-bromo-5-methylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997675
N-[1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997749
N-[1-(3-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 66423667
N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997505
N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine
CID 115819841

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine (CID 104997839) is N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1C)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine?
The InChIKey is QDRRKSUOVFGZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-3-4-18-12(7-13-19-8-20-21(13)2)14-10(16)5-9(15)6-11(14)17/h5-6,8,12,18H,3-4,7H2,1-2H3.
What are the key properties of N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine?
N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine has a molecular weight of 298.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 104997839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).