N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine

C13H14BrF3N4 — CID 66204894

IUPACN-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cc(Br)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H14BrF3N4/c1-2-3-18-7-11-8-21(20-19-11)12-5-9(13(15,16)17)4-10(14)6-12/h4-6,8,18H,2-3,7H2,1H3
InChIKeyDLQRFFHOXLBVGO-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.55
Rot. Bonds5

About N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66204894) has the molecular formula C13H14BrF3N4 and a molecular weight of 363.18 g/mol. Its IUPAC name is N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66204894
Molecular FormulaC13H14BrF3N4
Molecular Weight363.18 g/mol
Exact Mass362.04
IUPAC NameN-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cc(Br)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H14BrF3N4/c1-2-3-18-7-11-8-21(20-19-11)12-5-9(13(15,16)17)4-10(14)6-12/h4-6,8,18H,2-3,7H2,1H3
InChIKeyDLQRFFHOXLBVGO-UHFFFAOYSA-N
XLogP3.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204688
N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204265
N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204430
N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205081
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205048
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 81272781
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107622995
1-[3-bromo-5-(trifluoromethyl)phenyl]-N-propylpiperidin-4-amine
CID 65491427
N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66204480
N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192180
N-[[1-(2,3-difluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66207319

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine (CID 66204894) is N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2cc(Br)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is DLQRFFHOXLBVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N4/c1-2-3-18-7-11-8-21(20-19-11)12-5-9(13(15,16)17)4-10(14)6-12/h4-6,8,18H,2-3,7H2,1H3.
What are the key properties of N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 363.18 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66204894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).