N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine

C12H14BrClN4 — CID 81272781

IUPACN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C12H14BrClN4/c1-2-5-15-7-10-8-18(17-16-10)12-4-3-9(14)6-11(12)13/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyWEIVHKDRAFUBAV-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.18
Rot. Bonds5

About N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 81272781) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID81272781
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC NameN-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C12H14BrClN4/c1-2-5-15-7-10-8-18(17-16-10)12-4-3-9(14)6-11(12)13/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeyWEIVHKDRAFUBAV-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.18
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

1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)-1H-1,2,3-triazole
CID 118106704
((1-(3-bromophenyl)-1H-1,2,3-triazol-4-yl)methyl)(methyl)amine hydrochloride
CID 91647808
1-(4-bromo-2,6-dichlorophenyl)-4-butyl-1H-1,2,3-triazole
CID 11624439
1-(4-bromo-2,6-dichlorophenyl)-5-butyl-1H-1,2,3-triazole
CID 11703017
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]cyclohexanamine
CID 156015281
2-[[1-(4-Bromo-2-chlorophenyl)triazol-4-yl]methylamino]ethanol
CID 171349928
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 171352944
[1-(2-bromophenyl)-1H-1,2,3-triazol-4-yl]methanamine hydrochloride
CID 47002703
1-(4-Chlorophenyl)-4-methyltriazole
CID 89378690
N-[(1-tert-butyltriazol-4-yl)methyl]-4-chloro-3-fluoroaniline
CID 99829506
1-(2-Bromo-4-chlorophenyl)-4-(difluoromethyl)triazole
CID 125480883
5-chloro-N-methyl-2-[4-(trifluoromethyl)triazol-1-yl]aniline
CID 162615015

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine (CID 81272781) is N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2ccc(Cl)cc2Br)nn1.
What is the InChIKey of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is WEIVHKDRAFUBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-2-5-15-7-10-8-18(17-16-10)12-4-3-9(14)6-11(12)13/h3-4,6,8,15H,2,5,7H2,1H3.
What are the key properties of N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 329.63 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 81272781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).