N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine

C13H16Cl2N4 — CID 107447395

IUPACN-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ncnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-13-17-8-18-19(13)12-4-3-10(14)5-11(12)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyOVTFQGXJOULSBP-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.32
Rot. Bonds5

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

N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107447395) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID107447395
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC NameN-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ncnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-13-17-8-18-19(13)12-4-3-10(14)5-11(12)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyOVTFQGXJOULSBP-UHFFFAOYSA-N
XLogP3.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447337
2-methyl-N-[[2-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447657
N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447523
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 103041258
2-methyl-N-[[2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447443
2-methyl-N-[[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447588
N-[1-[1-(2,4-dichlorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103084976
2-methyl-N-[[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737943
5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328191
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methylpropan-1-amine
CID 115472958
N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114854309
N-[[1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]cyclopropanamine
CID 66440263

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (CID 107447395) is N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ncnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is OVTFQGXJOULSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-9(2)6-16-7-13-17-8-18-19(13)12-4-3-10(14)5-11(12)15/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 299.21 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107447395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).