5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

C21H25N5O — CID 112958492

IUPAC5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccc(Nc2nncc(NCCCc3ccccc3)n2)cc1
InChIInChI=1S/C21H25N5O/c1-16(2)27-19-12-10-18(11-13-19)24-21-25-20(15-23-26-21)22-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H2,22,24,25,26)
InChIKeyLWZHIQFPLCADTK-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.45
Rot. Bonds9

About 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958492) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958492
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccc(Nc2nncc(NCCCc3ccccc3)n2)cc1
InChIInChI=1S/C21H25N5O/c1-16(2)27-19-12-10-18(11-13-19)24-21-25-20(15-23-26-21)22-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H2,22,24,25,26)
InChIKeyLWZHIQFPLCADTK-UHFFFAOYSA-N
XLogP4.45
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.45
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

3-N-phenyl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961676
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958706
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954294
5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958548
5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958510
3-N-(2,6-dichlorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958531
3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112949082
3-N-(3-methoxypropyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943969
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
5-N-(4-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112962196

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112958492) is 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccc(Nc2nncc(NCCCc3ccccc3)n2)cc1.
What is the InChIKey of 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LWZHIQFPLCADTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16(2)27-19-12-10-18(11-13-19)24-21-25-20(15-23-26-21)22-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 363.47 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).