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

C15H21N5O — CID 112943931

IUPAC5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1nncc(Nc2cc(C)ccc2C)n1
InChIInChI=1S/C15H21N5O/c1-11-5-6-12(2)13(9-11)18-14-10-17-20-15(19-14)16-7-4-8-21-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,16,18,19,20)
InChIKeyYWRDNNMCSNYOMD-UHFFFAOYSA-N
MW287.37 g/mol
LogP2.68
Rot. Bonds7

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

5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943931) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943931
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1nncc(Nc2cc(C)ccc2C)n1
InChIInChI=1S/C15H21N5O/c1-11-5-6-12(2)13(9-11)18-14-10-17-20-15(19-14)16-7-4-8-21-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,16,18,19,20)
InChIKeyYWRDNNMCSNYOMD-UHFFFAOYSA-N
XLogP2.68
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-(2,5-dimethylphenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959689
5-N-(2,5-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954476
5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943949
3-N-butyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940162
3-N-(3-methoxypropyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943940
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
5-N-(2-methoxy-5-methylphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958781
2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112944023
3-N-(2-methoxyethyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943558
5-N-(2,4-dimethoxyphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963248
5-N-[4-(dimethylamino)phenyl]-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943985

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (CID 112943931) is 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is COCCCNc1nncc(Nc2cc(C)ccc2C)n1.
What is the InChIKey of 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is YWRDNNMCSNYOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-11-5-6-12(2)13(9-11)18-14-10-17-20-15(19-14)16-7-4-8-21-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,16,18,19,20).
What are the key properties of 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 287.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).