N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine

C12H11BrF2N4 — CID 107451930

IUPACN-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESFc1cc(F)c(-n2nncc2CNC2CC2)cc1Br
InChIInChI=1S/C12H11BrF2N4/c13-9-3-12(11(15)4-10(9)14)19-8(6-17-18-19)5-16-7-1-2-7/h3-4,6-7,16H,1-2,5H2
InChIKeyRTXLOIMZKYCPPD-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.56
Rot. Bonds4

About N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 107451930) has the molecular formula C12H11BrF2N4 and a molecular weight of 329.15 g/mol. Its IUPAC name is N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID107451930
Molecular FormulaC12H11BrF2N4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC NameN-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESFc1cc(F)c(-n2nncc2CNC2CC2)cc1Br
InChIInChI=1S/C12H11BrF2N4/c13-9-3-12(11(15)4-10(9)14)19-8(6-17-18-19)5-16-7-1-2-7/h3-4,6-7,16H,1-2,5H2
InChIKeyRTXLOIMZKYCPPD-UHFFFAOYSA-N
XLogP2.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451270
N-[[3-(4-bromo-2-ethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451798
N-[[3-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 107451623
N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451904
N-[[3-(2-methyl-3-pyridinyl)triazol-4-yl]methyl]cyclopropanamine
CID 112742012
N-[[3-(3-ethyl-1-methylpyrazol-4-yl)triazol-4-yl]methyl]cyclopropanamine
CID 107465468
N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451596
N-[[3-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 107451258
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
1-[3-(4-bromo-2-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107451386
N-[[3-(1-propan-2-ylpyrazol-3-yl)triazol-4-yl]methyl]cyclopropanamine
CID 114250955
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine (CID 107451930) is N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine is Fc1cc(F)c(-n2nncc2CNC2CC2)cc1Br.
What is the InChIKey of N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is RTXLOIMZKYCPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N4/c13-9-3-12(11(15)4-10(9)14)19-8(6-17-18-19)5-16-7-1-2-7/h3-4,6-7,16H,1-2,5H2.
What are the key properties of N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 329.15 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-2,4-difluorophenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107451930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).