N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine

C12H13F3N4 — CID 107451596

IUPACN-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnnn1-c1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3N4/c1-2-3-16-6-8-7-17-18-19(8)12-5-10(14)9(13)4-11(12)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyQYDLTZPLVRSUEP-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.18
Rot. Bonds5

About N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 107451596) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID107451596
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC NameN-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnnn1-c1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3N4/c1-2-3-16-6-8-7-17-18-19(8)12-5-10(14)9(13)4-11(12)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyQYDLTZPLVRSUEP-UHFFFAOYSA-N
XLogP2.18
TPSA42.74 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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451377
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451222
2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451547
N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
CID 114687766
4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451569
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
N-[[3-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]ethanamine
CID 107451598
1-[3-(4-bromo-2-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107451386
N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451904
N-[[1-(2,4,5-trifluorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 62809896
N-[[3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 107451669

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine (CID 107451596) is N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cnnn1-c1cc(F)c(F)cc1F.
What is the InChIKey of N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is QYDLTZPLVRSUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-2-3-16-6-8-7-17-18-19(8)12-5-10(14)9(13)4-11(12)15/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 270.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 107451596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).