3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

C19H21N5O2 — CID 112943993

IUPAC3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1nncc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N5O2/c1-25-13-5-12-20-19-23-18(14-21-24-19)22-15-8-10-17(11-9-15)26-16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3,(H2,20,22,23,24)
InChIKeyLSTQWKZDDKPNPJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.86
Rot. Bonds9

About 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943993) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943993
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1nncc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N5O2/c1-25-13-5-12-20-19-23-18(14-21-24-19)22-15-8-10-17(11-9-15)26-16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3,(H2,20,22,23,24)
InChIKeyLSTQWKZDDKPNPJ-UHFFFAOYSA-N
XLogP3.86
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.86
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

5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
3-N-(3-methoxypropyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943969
3-N-(4-methoxyphenyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967421
5-N-[4-(dimethylamino)phenyl]-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943985
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940614
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
3-N-[2-(4-methoxyphenoxy)ethyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958741
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886137
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943949
5-N-(2-methoxyethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112943370
5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970
3-N-(3-methoxypropyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943940

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112943993) is 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is COCCCNc1nncc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LSTQWKZDDKPNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-25-13-5-12-20-19-23-18(14-21-24-19)22-15-8-10-17(11-9-15)26-16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3,(H2,20,22,23,24).
What are the key properties of 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 351.41 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).