4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine

C12H13F3N4 — CID 142737241

IUPAC4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESNC(CCn1ccnn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3N4/c13-10-7-12(15)11(14)6-8(10)5-9(16)1-3-19-4-2-17-18-19/h2,4,6-7,9H,1,3,5,16H2
InChIKeyZHDQDHAFJKHQHC-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.66
Rot. Bonds5

About 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine

4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 142737241) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID142737241
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESNC(CCn1ccnn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3N4/c13-10-7-12(15)11(14)6-8(10)5-9(16)1-3-19-4-2-17-18-19/h2,4,6-7,9H,1,3,5,16H2
InChIKeyZHDQDHAFJKHQHC-UHFFFAOYSA-N
XLogP1.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149501863
1-Benzhydryltriazole
CID 23220724
(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 147962139
(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149481187
1-[(Z)-2,3-diphenylprop-2-enyl]triazole
CID 155512683
1-[(E)-2,3-diphenylprop-2-enyl]triazole
CID 155524316
1-Benzyl-1,2,3-triazole
CID 138203
(2R)-4-(4-cyclohexyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 71732828
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
CID 177371619
1-(1-((3-fluorophenyl)methyl)-1H-1,2,3-triazol-4-yl)methanamine hydrochloride
CID 165993103
1-(2-phenylethyl)-1H-1,2,3-triazole
CID 10583354
{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
CID 62054470

Frequently Asked Questions

What is the IUPAC name of 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 142737241) is 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is NC(CCn1ccnn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is ZHDQDHAFJKHQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c13-10-7-12(15)11(14)6-8(10)5-9(16)1-3-19-4-2-17-18-19/h2,4,6-7,9H,1,3,5,16H2.
What are the key properties of 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 270.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 142737241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).