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

C16H23N5O2 — CID 112943696

IUPAC3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1cnnc(NCCc2ccccc2OC)n1
InChIInChI=1S/C16H23N5O2/c1-22-11-5-9-17-15-12-19-21-16(20-15)18-10-8-13-6-3-4-7-14(13)23-2/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,17,18,20,21)
InChIKeyFEJRGKXHAKGNDN-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.98
Rot. Bonds10

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

3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943696) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943696
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1cnnc(NCCc2ccccc2OC)n1
InChIInChI=1S/C16H23N5O2/c1-22-11-5-9-17-15-12-19-21-16(20-15)18-10-8-13-6-3-4-7-14(13)23-2/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,17,18,20,21)
InChIKeyFEJRGKXHAKGNDN-UHFFFAOYSA-N
XLogP1.98
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.98
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-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938733
3-N-[2-(1H-indol-3-yl)ethyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953897
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954027
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950913
3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953938
5-N-[2-(2-methoxyphenyl)ethyl]-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953921
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951437
5-N-[2-(4-methoxyphenyl)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950891
3-N-(2-methoxyethyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112943506
3-N-(2-ethoxyphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943782
5-N-(2,4-dimethylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954036

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (CID 112943696) is 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is COCCCNc1cnnc(NCCc2ccccc2OC)n1.
What is the InChIKey of 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FEJRGKXHAKGNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-22-11-5-9-17-15-12-19-21-16(20-15)18-10-8-13-6-3-4-7-14(13)23-2/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 317.39 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).