N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C13H16BrClN4 — CID 107451783

IUPACN-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnnn1-c1cc(Cl)ccc1Br
InChIInChI=1S/C13H16BrClN4/c1-13(2,3)16-7-10-8-17-18-19(10)12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3
InChIKeyIDOLSAKHAHKNBB-UHFFFAOYSA-N
MW343.66 g/mol
LogP3.57
Rot. Bonds3

About N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 107451783) has the molecular formula C13H16BrClN4 and a molecular weight of 343.66 g/mol. Its IUPAC name is N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID107451783
Molecular FormulaC13H16BrClN4
Molecular Weight343.66 g/mol
Exact Mass342.02
IUPAC NameN-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnnn1-c1cc(Cl)ccc1Br
InChIInChI=1S/C13H16BrClN4/c1-13(2,3)16-7-10-8-17-18-19(10)12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3
InChIKeyIDOLSAKHAHKNBB-UHFFFAOYSA-N
XLogP3.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107628574
N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451904
N-[[3-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451264
N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107623895
N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451377
N-[[3-(2,6-difluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451253
N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451818
N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451370
N-[(2-bromo-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 75361237
N-[[3-(4-ethylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451133
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
N-[[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 81275457

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 107451783) is N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cnnn1-c1cc(Cl)ccc1Br.
What is the InChIKey of N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is IDOLSAKHAHKNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4/c1-13(2,3)16-7-10-8-17-18-19(10)12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3.
What are the key properties of N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 343.66 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107451783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).