1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine

C12H13F3N4 — CID 106226734

IUPAC1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C12H13F3N4/c1-2-3-8(16)9-6-19(18-17-9)10-5-4-7(13)11(14)12(10)15/h4-6,8H,2-3,16H2,1H3
InChIKeyKUVOAICDVNZCTE-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.48
Rot. Bonds4

About 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine

1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine (PubChem CID 106226734) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
PubChem CID106226734
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C12H13F3N4/c1-2-3-8(16)9-6-19(18-17-9)10-5-4-7(13)11(14)12(10)15/h4-6,8H,2-3,16H2,1H3
InChIKeyKUVOAICDVNZCTE-UHFFFAOYSA-N
XLogP2.48
TPSA56.73 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 ≤ 52.48
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

1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
CID 106227232
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
CID 106226787
1-[1-(2-iodophenyl)triazol-4-yl]butan-1-amine
CID 106226848
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
CID 106226838
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227245
1-(1-quinolin-5-yltriazol-4-yl)butan-1-amine
CID 106226684
1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine
CID 114160881
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228788

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine (CID 106226734) is 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine is CCCC(N)c1cn(-c2ccc(F)c(F)c2F)nn1.
What is the InChIKey of 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine?
The InChIKey is KUVOAICDVNZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-2-3-8(16)9-6-19(18-17-9)10-5-4-7(13)11(14)12(10)15/h4-6,8H,2-3,16H2,1H3.
What are the key properties of 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine?
1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine has a molecular weight of 270.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106226734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).