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

C20H23N5O3 — CID 112950913

IUPAC5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2cnnc(NCc3ccccc3OC)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-26-16-7-9-17(10-8-16)28-12-11-21-19-14-23-25-20(24-19)22-13-15-5-3-4-6-18(15)27-2/h3-10,14H,11-13H2,1-2H3,(H2,21,22,24,25)
InChIKeyLBPDQNHRVPBISG-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.99
Rot. Bonds10

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

5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950913) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950913
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OCCNc2cnnc(NCc3ccccc3OC)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-26-16-7-9-17(10-8-16)28-12-11-21-19-14-23-25-20(24-19)22-13-15-5-3-4-6-18(15)27-2/h3-10,14H,11-13H2,1-2H3,(H2,21,22,24,25)
InChIKeyLBPDQNHRVPBISG-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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

5-N-[2-(4-methoxyphenyl)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950891
4-N-[2-(4-methoxyphenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892289
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938365
5-N-[(2-methoxyphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940487
3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950324
5-N-(2,4-dimethoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950973
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943696
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
5-N-cyclopentyl-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112941449
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951454
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958785

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950913) is 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1ccc(OCCNc2cnnc(NCc3ccccc3OC)n2)cc1.
What is the InChIKey of 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LBPDQNHRVPBISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-26-16-7-9-17(10-8-16)28-12-11-21-19-14-23-25-20(24-19)22-13-15-5-3-4-6-18(15)27-2/h3-10,14H,11-13H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 381.44 g/mol, XLogP of 2.99, 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-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).