5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine

C18H18FN5O2 — CID 112958765

IUPAC5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2nncc(Nc3ccccc3F)n2)cc1
InChIInChI=1S/C18H18FN5O2/c1-25-13-6-8-14(9-7-13)26-11-10-20-18-23-17(12-21-24-18)22-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H2,20,22,23,24)
InChIKeyBMYPZAIBYUPESB-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.25
Rot. Bonds8

About 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine

5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112958765) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112958765
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2nncc(Nc3ccccc3F)n2)cc1
InChIInChI=1S/C18H18FN5O2/c1-25-13-6-8-14(9-7-13)26-11-10-20-18-23-17(12-21-24-18)22-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H2,20,22,23,24)
InChIKeyBMYPZAIBYUPESB-UHFFFAOYSA-N
XLogP3.25
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958758
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958785
5-N-(2,5-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958784
5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958781
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780
3-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956071
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938365
2-[[5-[2-(4-methoxyphenoxy)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112958724
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950913
5-N-(2-ethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954508
3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112943606

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (CID 112958765) is 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccc(OCCNc2nncc(Nc3ccccc3F)n2)cc1.
What is the InChIKey of 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is BMYPZAIBYUPESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-25-13-6-8-14(9-7-13)26-11-10-20-18-23-17(12-21-24-18)22-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H2,20,22,23,24).
What are the key properties of 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 355.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).