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

C10H17N5O — CID 112939491

IUPAC3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(NCCCOC)n1
InChIInChI=1S/C10H17N5O/c1-3-5-11-9-8-13-15-10(14-9)12-6-4-7-16-2/h3,8H,1,4-7H2,2H3,(H2,11,12,14,15)
InChIKeyOZUHEUYBGVJHFL-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.92
Rot. Bonds8

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

3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939491) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
PubChem CID112939491
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(NCCCOC)n1
InChIInChI=1S/C10H17N5O/c1-3-5-11-9-8-13-15-10(14-9)12-6-4-7-16-2/h3,8H,1,4-7H2,2H3,(H2,11,12,14,15)
InChIKeyOZUHEUYBGVJHFL-UHFFFAOYSA-N
XLogP0.92
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-N-prop-2-enyl-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938292
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
4-N-(3-methoxypropyl)-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882663
5-N-cyclohexyl-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112942189
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943696
5-N-[4-(dimethylamino)phenyl]-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943985
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943949
5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943931
3-chloro-N-(3-methoxypropyl)-1,2,4-triazin-5-amine
CID 114999418
3-N-(3-methoxypropyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943940
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943993
5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (CID 112939491) is 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is C=CCNc1cnnc(NCCCOC)n1.
What is the InChIKey of 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The InChIKey is OZUHEUYBGVJHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c1-3-5-11-9-8-13-15-10(14-9)12-6-4-7-16-2/h3,8H,1,4-7H2,2H3,(H2,11,12,14,15).
What are the key properties of 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine has a molecular weight of 223.28 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methoxypropyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).