N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H16BrClN4 — CID 103481809

IUPACN-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cccc(Cl)c2Br)nn1
InChIInChI=1S/C13H16BrClN4/c1-9(2)6-16-7-10-8-19(18-17-10)12-5-3-4-11(15)13(12)14/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyMFIPAMCQSJPAAS-UHFFFAOYSA-N
MW343.66 g/mol
LogP3.43
Rot. Bonds5

About N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 103481809) has the molecular formula C13H16BrClN4 and a molecular weight of 343.66 g/mol. Its IUPAC name is N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID103481809
Molecular FormulaC13H16BrClN4
Molecular Weight343.66 g/mol
Exact Mass342.02
IUPAC NameN-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cccc(Cl)c2Br)nn1
InChIInChI=1S/C13H16BrClN4/c1-9(2)6-16-7-10-8-19(18-17-10)12-5-3-4-11(15)13(12)14/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyMFIPAMCQSJPAAS-UHFFFAOYSA-N
XLogP3.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
1-[1-(2-bromo-3-chlorophenyl)triazol-4-yl]ethanol
CID 103481494
2-amino-N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]acetamide
CID 103481334
2-methyl-N-[(1-quinolin-5-yltriazol-4-yl)methyl]propan-1-amine
CID 66207060
N-[[1-[2-(methoxymethyl)phenyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66207117
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66204275
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107370975

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 103481809) is N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(-c2cccc(Cl)c2Br)nn1.
What is the InChIKey of N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is MFIPAMCQSJPAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4/c1-9(2)6-16-7-10-8-19(18-17-10)12-5-3-4-11(15)13(12)14/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 343.66 g/mol, XLogP of 3.43, 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-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103481809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).