N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C12H14Cl2N4 — CID 63329248

IUPACN-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2N4/c1-18-8-16-17-12(18)5-6-15-7-9-10(13)3-2-4-11(9)14/h2-4,8,15H,5-7H2,1H3
InChIKeyQIEVTDNRZVPEAR-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.45
Rot. Bonds5

About N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63329248) has the molecular formula C12H14Cl2N4 and a molecular weight of 285.18 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63329248
Molecular FormulaC12H14Cl2N4
Molecular Weight285.18 g/mol
Exact Mass284.06
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2N4/c1-18-8-16-17-12(18)5-6-15-7-9-10(13)3-2-4-11(9)14/h2-4,8,15H,5-7H2,1H3
InChIKeyQIEVTDNRZVPEAR-UHFFFAOYSA-N
XLogP2.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.45
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

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82759810
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652052
N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332265
2-(4-methyl-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 63328798
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332661
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329024
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
3-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
CID 63330325
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107124058
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332180
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63329248) is N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is QIEVTDNRZVPEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4/c1-18-8-16-17-12(18)5-6-15-7-9-10(13)3-2-4-11(9)14/h2-4,8,15H,5-7H2,1H3.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 285.18 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63329248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).