2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine

C10H9F3N4 — CID 116641604

IUPAC2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C10H9F3N4/c11-8-3-7(4-9(12)10(8)13)17-5-6(1-2-14)15-16-17/h3-5H,1-2,14H2
InChIKeySZNLLYQUGWWOFL-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.19
Rot. Bonds3

About 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine

2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine (PubChem CID 116641604) has the molecular formula C10H9F3N4 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine
PubChem CID116641604
Molecular FormulaC10H9F3N4
Molecular Weight242.20 g/mol
Exact Mass242.08
IUPAC Name2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C10H9F3N4/c11-8-3-7(4-9(12)10(8)13)17-5-6(1-2-14)15-16-17/h3-5H,1-2,14H2
InChIKeySZNLLYQUGWWOFL-UHFFFAOYSA-N
XLogP1.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.19
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

2-[1-(3-fluoro-5-methylphenyl)triazol-4-yl]ethanamine
CID 116641620
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612
1-(3,4,5-trifluorophenyl)triazol-4-amine
CID 79507454
2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205092
2-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]ethanamine
CID 116641627
3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 114159959
2-[1-(4-ethyl-3-methylphenyl)triazol-4-yl]ethanamine
CID 114250514
3-[1-(3,4-difluorophenyl)triazol-4-yl]propan-1-ol
CID 113374463
2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
CID 116641837
4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole
CID 81449682
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine (CID 116641604) is 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine is NCCc1cn(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine?
The InChIKey is SZNLLYQUGWWOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4/c11-8-3-7(4-9(12)10(8)13)17-5-6(1-2-14)15-16-17/h3-5H,1-2,14H2.
What are the key properties of 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine?
2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine has a molecular weight of 242.20 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 116641604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).