N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine

C12H13F3N4 — CID 114687378

IUPACN-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)c(F)c1)c1cnnn1C
InChIInChI=1S/C12H13F3N4/c1-3-16-12(10-6-17-18-19(10)2)7-4-8(13)11(15)9(14)5-7/h4-6,12,16H,3H2,1-2H3
InChIKeyFFASNJLMWSOLSC-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.93
Rot. Bonds4

About N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine

N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 114687378) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID114687378
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC NameN-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)c(F)c1)c1cnnn1C
InChIInChI=1S/C12H13F3N4/c1-3-16-12(10-6-17-18-19(10)2)7-4-8(13)11(15)9(14)5-7/h4-6,12,16H,3H2,1-2H3
InChIKeyFFASNJLMWSOLSC-UHFFFAOYSA-N
XLogP1.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.93
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-[(4-chloro-1-methylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine
CID 114648823
N-[(3-methyltriazol-4-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 105043354
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114687189
N-[(3-fluoro-4-pyridinyl)-(3,4,5-trifluorophenyl)methyl]ethanamine
CID 104738170
N-[(1,3-dimethylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 102804517
N-[(3-methyltriazol-4-yl)-(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 105184470
N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043552
N-[(2,4-difluorophenyl)-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 114687635
N-[(5-bromo-4-methylthiophen-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043393
N-[(5-bromofuran-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043781
N-[(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038920
N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043811

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine (CID 114687378) is N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine is CCNC(c1cc(F)c(F)c(F)c1)c1cnnn1C.
What is the InChIKey of N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is FFASNJLMWSOLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-3-16-12(10-6-17-18-19(10)2)7-4-8(13)11(15)9(14)5-7/h4-6,12,16H,3H2,1-2H3.
What are the key properties of N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine?
N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 270.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyltriazol-4-yl)-(3,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114687378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).