N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

C12H13Cl3N4 — CID 103907067

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1ncn(C)n1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H13Cl3N4/c1-7(16-5-10-17-6-19(2)18-10)8-3-4-9(13)12(15)11(8)14/h3-4,6-7,16H,5H2,1-2H3
InChIKeyDOAHITYEWVIDTQ-UHFFFAOYSA-N
MW319.62 g/mol
LogP3.63
Rot. Bonds4

About N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 103907067) has the molecular formula C12H13Cl3N4 and a molecular weight of 319.62 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID103907067
Molecular FormulaC12H13Cl3N4
Molecular Weight319.62 g/mol
Exact Mass318.02
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1ncn(C)n1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H13Cl3N4/c1-7(16-5-10-17-6-19(2)18-10)8-3-4-9(13)12(15)11(8)14/h3-4,6-7,16H,5H2,1-2H3
InChIKeyDOAHITYEWVIDTQ-UHFFFAOYSA-N
XLogP3.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 103882358
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 115888663
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
CID 115880292
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 103907015
N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63829145
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
1-(5-methylfuran-2-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 115897285
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 55170716
N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 43764699
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412
4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
CID 63452553
1-(3-methylpyrazin-2-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 102613114

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (CID 103907067) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is CC(NCc1ncn(C)n1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is DOAHITYEWVIDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N4/c1-7(16-5-10-17-6-19(2)18-10)8-3-4-9(13)12(15)11(8)14/h3-4,6-7,16H,5H2,1-2H3.
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 319.62 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 103907067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).