3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine

C15H20FN5 — CID 112949746

IUPAC3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(NCc2ccccc2F)n1
InChIInChI=1S/C15H20FN5/c1-2-3-6-9-17-14-11-19-21-15(20-14)18-10-12-7-4-5-8-13(12)16/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H2,17,18,20,21)
InChIKeyLHBKMEOMOMTGED-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.22
Rot. Bonds8

About 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine

3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine (PubChem CID 112949746) has the molecular formula C15H20FN5 and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
PubChem CID112949746
Molecular FormulaC15H20FN5
Molecular Weight289.36 g/mol
Exact Mass289.17
IUPAC Name3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(NCc2ccccc2F)n1
InChIInChI=1S/C15H20FN5/c1-2-3-6-9-17-14-11-19-21-15(20-14)18-10-12-7-4-5-8-13(12)16/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H2,17,18,20,21)
InChIKeyLHBKMEOMOMTGED-UHFFFAOYSA-N
XLogP3.22
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-[(2-fluorophenyl)methyl]-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112949584
3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940107
3-N-[2-(2-fluorophenyl)ethyl]-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949549
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
3-N-[(2-fluorophenyl)methyl]-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945086
3-N-pentyl-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951881
3-N-[(2-fluorophenyl)methyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112949707
3-N-tert-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953397
5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949798
3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959872
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine (CID 112949746) is 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine is CCCCCNc1cnnc(NCc2ccccc2F)n1.
What is the InChIKey of 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The InChIKey is LHBKMEOMOMTGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5/c1-2-3-6-9-17-14-11-19-21-15(20-14)18-10-12-7-4-5-8-13(12)16/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H2,17,18,20,21).
What are the key properties of 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine?
3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine has a molecular weight of 289.36 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-fluorophenyl)methyl]-5-N-pentyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).