5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine

C18H20N6 — CID 112952032

IUPAC5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CCCNc2cnnc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C18H20N6/c1-2-7-15(8-3-1)9-6-12-20-17-14-22-24-18(23-17)21-13-16-10-4-5-11-19-16/h1-5,7-8,10-11,14H,6,9,12-13H2,(H2,20,21,23,24)
InChIKeyYHPMAGPGESTZHZ-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.92
Rot. Bonds8

About 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952032) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952032
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CCCNc2cnnc(NCc3ccccn3)n2)cc1
InChIInChI=1S/C18H20N6/c1-2-7-15(8-3-1)9-6-12-20-17-14-22-24-18(23-17)21-13-16-10-4-5-11-19-16/h1-5,7-8,10-11,14H,6,9,12-13H2,(H2,20,21,23,24)
InChIKeyYHPMAGPGESTZHZ-UHFFFAOYSA-N
XLogP2.92
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.92
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-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951881
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958548
5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112948548
5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112950465
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
3-N-[2-(dimethylamino)ethyl]-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944912
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-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958542
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952032) is 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is c1ccc(CCCNc2cnnc(NCc3ccccn3)n2)cc1.
What is the InChIKey of 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is YHPMAGPGESTZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-2-7-15(8-3-1)9-6-12-20-17-14-22-24-18(23-17)21-13-16-10-4-5-11-19-16/h1-5,7-8,10-11,14H,6,9,12-13H2,(H2,20,21,23,24).
What are the key properties of 5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 320.40 g/mol, XLogP of 2.92, 8 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-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).