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

C14H20N6 — CID 112951881

IUPAC3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1nncc(NCc2ccccn2)n1
InChIInChI=1S/C14H20N6/c1-2-3-5-9-16-14-19-13(11-18-20-14)17-10-12-7-4-6-8-15-12/h4,6-8,11H,2-3,5,9-10H2,1H3,(H2,16,17,19,20)
InChIKeyAIJOOSPXHRCIIN-UHFFFAOYSA-N
MW272.36 g/mol
LogP2.48
Rot. Bonds8

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

3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951881) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951881
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1nncc(NCc2ccccn2)n1
InChIInChI=1S/C14H20N6/c1-2-3-5-9-16-14-19-13(11-18-20-14)17-10-12-7-4-6-8-15-12/h4,6-8,11H,2-3,5,9-10H2,1H3,(H2,16,17,19,20)
InChIKeyAIJOOSPXHRCIIN-UHFFFAOYSA-N
XLogP2.48
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.48
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-[2-(dimethylamino)ethyl]-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944912
5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952032
5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112948548
5-N-[(2-fluorophenyl)methyl]-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949584
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112950465
3-N-(4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951894
3-N-(2-morpholin-4-ylethyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112945265
3-N-(2,5-dimethylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951899
3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949746
5-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951910
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951966

Frequently Asked Questions

What is the IUPAC name of 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112951881) is 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is CCCCCNc1nncc(NCc2ccccn2)n1.
What is the InChIKey of 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is AIJOOSPXHRCIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-2-3-5-9-16-14-19-13(11-18-20-14)17-10-12-7-4-6-8-15-12/h4,6-8,11H,2-3,5,9-10H2,1H3,(H2,16,17,19,20).
What are the key properties of 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 272.36 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).