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

C13H18N6 — CID 112939909

IUPAC5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(NCc2ccncc2)n1
InChIInChI=1S/C13H18N6/c1-2-3-6-15-12-10-17-19-13(18-12)16-9-11-4-7-14-8-5-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H2,15,16,18,19)
InChIKeyCTDVWPWFTOOUIC-UHFFFAOYSA-N
MW258.33 g/mol
LogP2.09
Rot. Bonds7

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

5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112939909) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112939909
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(NCc2ccncc2)n1
InChIInChI=1S/C13H18N6/c1-2-3-6-15-12-10-17-19-13(18-12)16-9-11-4-7-14-8-5-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H2,15,16,18,19)
InChIKeyCTDVWPWFTOOUIC-UHFFFAOYSA-N
XLogP2.09
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 52.09
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

4-N-butyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112882829
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
3-N-prop-2-enyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939713
3-N-(4-tert-butylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952544
5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939963
5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938520
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
5-N-tert-butyl-3-N-butyl-1,2,4-triazine-3,5-diamine
CID 112940141
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949746
5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945429

Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112939909) is 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is CCCCNc1cnnc(NCc2ccncc2)n1.
What is the InChIKey of 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CTDVWPWFTOOUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-2-3-6-15-12-10-17-19-13(18-12)16-9-11-4-7-14-8-5-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H2,15,16,18,19).
What are the key properties of 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 258.33 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).