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

C21H25N5O2 — CID 112958727

IUPAC3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cccc(C)c1)c1nncc(NCCOc2ccc(OC)cc2)n1
InChIInChI=1S/C21H25N5O2/c1-4-26(17-7-5-6-16(2)14-17)21-24-20(15-23-25-21)22-12-13-28-19-10-8-18(27-3)9-11-19/h5-11,14-15H,4,12-13H2,1-3H3,(H,22,24,25)
InChIKeyQOMQUTVBYJGECW-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.84
Rot. Bonds9

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

3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958727) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958727
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cccc(C)c1)c1nncc(NCCOc2ccc(OC)cc2)n1
InChIInChI=1S/C21H25N5O2/c1-4-26(17-7-5-6-16(2)14-17)21-24-20(15-23-25-21)22-12-13-28-19-10-8-18(27-3)9-11-19/h5-11,14-15H,4,12-13H2,1-3H3,(H,22,24,25)
InChIKeyQOMQUTVBYJGECW-UHFFFAOYSA-N
XLogP3.84
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-ethyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112954374
3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967888
3-N-ethyl-5-N-[(2-fluorophenyl)methyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112949694
3-N-ethyl-5-N-(furan-2-ylmethyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947337
5-N-(3,4-dichlorophenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969527
3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969697
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938365
5-N-ethyl-3-N-(4-methoxyphenyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967453
3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964823
N-[4-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968572
5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969224
4-N-ethyl-6-N-(3-methoxypropyl)-2-methyl-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 112869812

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112958727) is 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine is CCN(c1cccc(C)c1)c1nncc(NCCOc2ccc(OC)cc2)n1.
What is the InChIKey of 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QOMQUTVBYJGECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-4-26(17-7-5-6-16(2)14-17)21-24-20(15-23-25-21)22-12-13-28-19-10-8-18(27-3)9-11-19/h5-11,14-15H,4,12-13H2,1-3H3,(H,22,24,25).
What are the key properties of 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 379.46 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).