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

C20H23N5O3 — CID 112958780

IUPAC5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccc(Nc2cnnc(NCCOc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-3-27-17-6-4-15(5-7-17)23-19-14-22-25-20(24-19)21-12-13-28-18-10-8-16(26-2)9-11-18/h4-11,14H,3,12-13H2,1-2H3,(H2,21,23,24,25)
InChIKeyQXMLVYNTCRPBRE-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.51
Rot. Bonds10

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

5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112958780) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112958780
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccc(Nc2cnnc(NCCOc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-3-27-17-6-4-15(5-7-17)23-19-14-22-25-20(24-19)21-12-13-28-18-10-8-16(26-2)9-11-18/h4-11,14H,3,12-13H2,1-2H3,(H2,21,23,24,25)
InChIKeyQXMLVYNTCRPBRE-UHFFFAOYSA-N
XLogP3.51
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938365
3-N-(4-ethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967197
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
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958758
5-N-(4-ethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948809
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958706
5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958765
3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965552
5-N-(4-ethoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967597

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine (CID 112958780) is 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is CCOc1ccc(Nc2cnnc(NCCOc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QXMLVYNTCRPBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-27-17-6-4-15(5-7-17)23-19-14-22-25-20(24-19)21-12-13-28-18-10-8-16(26-2)9-11-18/h4-11,14H,3,12-13H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 381.44 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).