5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine

C21H24FN5 — CID 112953818

IUPAC5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(CC)c1Nc1cnnc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN5/c1-3-16-6-5-7-17(4-2)20(16)25-19-14-24-27-21(26-19)23-13-12-15-8-10-18(22)11-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H2,23,25,26,27)
InChIKeyHFICVIAHDAQVMN-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.53
Rot. Bonds8

About 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine

5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953818) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953818
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(CC)c1Nc1cnnc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN5/c1-3-16-6-5-7-17(4-2)20(16)25-19-14-24-27-21(26-19)23-13-12-15-8-10-18(22)11-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H2,23,25,26,27)
InChIKeyHFICVIAHDAQVMN-UHFFFAOYSA-N
XLogP4.53
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953814
5-N-(2-ethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953811
3-N-(2-ethylphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953682
5-N-(2,6-diethylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954270
3-N-(2,6-diethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952852
3-N-(2,6-diethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954379
5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953821
3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112953842
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953667
3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112953849
3-N-(2,6-diethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965068
3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953938

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953818) is 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is CCc1cccc(CC)c1Nc1cnnc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is HFICVIAHDAQVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-3-16-6-5-7-17(4-2)20(16)25-19-14-24-27-21(26-19)23-13-12-15-8-10-18(22)11-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 365.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).