4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C12H20N8O — CID 82940362

IUPAC4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCOCCCNc1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C12H20N8O/c1-3-6-21-7-4-5-15-11-17-10(13-2)18-12(19-11)20-9-14-8-16-20/h8-9H,3-7H2,1-2H3,(H2,13,15,17,18,19)
InChIKeyXEHFAICYHGVVCB-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.72
Rot. Bonds9

About 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 82940362) has the molecular formula C12H20N8O and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID82940362
Molecular FormulaC12H20N8O
Molecular Weight292.35 g/mol
Exact Mass292.18
IUPAC Name4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCOCCCNc1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C12H20N8O/c1-3-6-21-7-4-5-15-11-17-10(13-2)18-12(19-11)20-9-14-8-16-20/h8-9H,3-7H2,1-2H3,(H2,13,15,17,18,19)
InChIKeyXEHFAICYHGVVCB-UHFFFAOYSA-N
XLogP0.72
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-methyl-2-N-pentyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80785739
2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
2-[3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propoxy]ethanol
CID 106311874
2-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate
CID 83215293
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504
2-N-(2-methoxyethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765193
4-hydrazinyl-N-(3-methoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80942901
4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80810899
4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861914
2-N-(3-methylbutyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80771756
4-N-ethyl-2-N-(2-propan-2-yloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 104767007
2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80839383

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 82940362) is 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CCCOCCCNc1nc(NC)nc(-n2cncn2)n1.
What is the InChIKey of 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XEHFAICYHGVVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8O/c1-3-6-21-7-4-5-15-11-17-10(13-2)18-12(19-11)20-9-14-8-16-20/h8-9H,3-7H2,1-2H3,(H2,13,15,17,18,19).
What are the key properties of 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 292.35 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 82940362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).