N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine

C14H17F3N4 — CID 65360362

IUPACN-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C(F)(F)F)cc1)c1ncn[nH]1
InChIInChI=1S/C14H17F3N4/c1-2-7-18-12(13-19-9-20-21-13)8-10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12,18H,2,7-8H2,1H3,(H,19,20,21)
InChIKeyDJYRZKIFJPUPRN-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.11
Rot. Bonds6

About N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine

N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine (PubChem CID 65360362) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
PubChem CID65360362
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC NameN-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C(F)(F)F)cc1)c1ncn[nH]1
InChIInChI=1S/C14H17F3N4/c1-2-7-18-12(13-19-9-20-21-13)8-10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12,18H,2,7-8H2,1H3,(H,19,20,21)
InChIKeyDJYRZKIFJPUPRN-UHFFFAOYSA-N
XLogP3.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1H-1,2,4-triazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65360853
N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65360501
N-[2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360793
N-[2-(4-fluoro-2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 114347986
N-[2-(2,5-dimethylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360249
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 114168065
N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 65360790
N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360582
3-[2-(propylamino)-2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-4-amine
CID 65360364
4,4-dimethyl-N-propyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63526917
N-[2-(1-methyltriazol-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 107049488
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103040125

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine (CID 65360362) is N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine is CCCNC(Cc1ccc(C(F)(F)F)cc1)c1ncn[nH]1.
What is the InChIKey of N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine?
The InChIKey is DJYRZKIFJPUPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-2-7-18-12(13-19-9-20-21-13)8-10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12,18H,2,7-8H2,1H3,(H,19,20,21).
What are the key properties of N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine?
N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine has a molecular weight of 298.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 65360362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).