3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine

C18H17F2N5 — CID 112958542

IUPAC3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESFc1cccc(F)c1Nc1nncc(NCCCc2ccccc2)n1
InChIInChI=1S/C18H17F2N5/c19-14-9-4-10-15(20)17(14)24-18-23-16(12-22-25-18)21-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H2,21,23,24,25)
InChIKeyOYWWZVXSTLEXKU-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.94
Rot. Bonds7

About 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine

3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958542) has the molecular formula C18H17F2N5 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958542
Molecular FormulaC18H17F2N5
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESFc1cccc(F)c1Nc1nncc(NCCCc2ccccc2)n1
InChIInChI=1S/C18H17F2N5/c19-14-9-4-10-15(20)17(14)24-18-23-16(12-22-25-18)21-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H2,21,23,24,25)
InChIKeyOYWWZVXSTLEXKU-UHFFFAOYSA-N
XLogP3.94
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.94
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

3-N-(2,6-dichlorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958531
3-N-(2,6-difluorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953498
3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943475
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
3-N-(2,6-diethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952852
5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958510
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958548
1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958499
5-N-(3-phenylpropyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952032

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (CID 112958542) is 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is Fc1cccc(F)c1Nc1nncc(NCCCc2ccccc2)n1.
What is the InChIKey of 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OYWWZVXSTLEXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5/c19-14-9-4-10-15(20)17(14)24-18-23-16(12-22-25-18)21-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H2,21,23,24,25).
What are the key properties of 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 341.37 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).