4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol

C18H16Cl2N4O2 — CID 135870537

IUPAC4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol
SMILESOc1c(Cl)cc(-c2cnc(OCCNCc3ccccc3)nn2)cc1Cl
InChIInChI=1S/C18H16Cl2N4O2/c19-14-8-13(9-15(20)17(14)25)16-11-22-18(24-23-16)26-7-6-21-10-12-4-2-1-3-5-12/h1-5,8-9,11,21,25H,6-7,10H2
InChIKeyOXZPQMBBNIEAJV-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.72
Rot. Bonds7

About 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol

4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol (PubChem CID 135870537) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol
PubChem CID135870537
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol
SMILESOc1c(Cl)cc(-c2cnc(OCCNCc3ccccc3)nn2)cc1Cl
InChIInChI=1S/C18H16Cl2N4O2/c19-14-8-13(9-15(20)17(14)25)16-11-22-18(24-23-16)26-7-6-21-10-12-4-2-1-3-5-12/h1-5,8-9,11,21,25H,6-7,10H2
InChIKeyOXZPQMBBNIEAJV-UHFFFAOYSA-N
XLogP3.72
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4-(3-phenylmethoxy-1,2,4-triazin-6-yl)phenol
CID 135870423
N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
CID 114783146
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
CID 39394396
N-benzyl-3-(5-nitropyrimidin-2-yl)oxypropan-1-amine
CID 114783130
N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
CID 106999618
N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
CID 114783212
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine
CID 2184430
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526021
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
6-[(2-phenoxyethylamino)methyl]pyridin-3-ol
CID 79783259

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol?
The IUPAC name of 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol (CID 135870537) is 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol.
What is the SMILES notation for 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol?
The canonical SMILES for 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol is Oc1c(Cl)cc(-c2cnc(OCCNCc3ccccc3)nn2)cc1Cl.
What is the InChIKey of 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol?
The InChIKey is OXZPQMBBNIEAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c19-14-8-13(9-15(20)17(14)25)16-11-22-18(24-23-16)26-7-6-21-10-12-4-2-1-3-5-12/h1-5,8-9,11,21,25H,6-7,10H2.
What are the key properties of 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol?
4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol has a molecular weight of 391.26 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(benzylamino)ethoxy]-1,2,4-triazin-6-yl]-2,6-dichlorophenol is sourced from PubChem (CID 135870537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).