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

C21H25N5O3 — CID 112958706

IUPAC5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2cnnc(Nc3ccc(OC(C)C)cc3)n2)cc1
InChIInChI=1S/C21H25N5O3/c1-15(2)29-19-6-4-16(5-7-19)24-21-25-20(14-23-26-21)22-12-13-28-18-10-8-17(27-3)9-11-18/h4-11,14-15H,12-13H2,1-3H3,(H2,22,24,25,26)
InChIKeySNHMYPNUICVRQR-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.90
Rot. Bonds10

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

5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958706) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958706
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2cnnc(Nc3ccc(OC(C)C)cc3)n2)cc1
InChIInChI=1S/C21H25N5O3/c1-15(2)29-19-6-4-16(5-7-19)24-21-25-20(14-23-26-21)22-12-13-28-18-10-8-17(27-3)9-11-18/h4-11,14-15H,12-13H2,1-3H3,(H2,22,24,25,26)
InChIKeySNHMYPNUICVRQR-UHFFFAOYSA-N
XLogP3.90
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.90
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-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619
3-N-(3-methoxypropyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943969
5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958492
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938365
3-N-(3-methoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967266
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
5-N-(4-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112962196
3-N-phenyl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961676
5-N-butan-2-yl-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940784
2-[[5-[2-(4-methoxyphenoxy)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112958724
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954294

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112958706) is 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(OCCNc2cnnc(Nc3ccc(OC(C)C)cc3)n2)cc1.
What is the InChIKey of 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is SNHMYPNUICVRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-15(2)29-19-6-4-16(5-7-19)24-21-25-20(14-23-26-21)22-12-13-28-18-10-8-17(27-3)9-11-18/h4-11,14-15H,12-13H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 395.46 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).