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

C21H24FN5 — CID 112953821

IUPAC5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(Nc2cnnc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H24FN5/c1-21(2,3)16-6-10-18(11-7-16)25-19-14-24-27-20(26-19)23-13-12-15-4-8-17(22)9-5-15/h4-11,14H,12-13H2,1-3H3,(H2,23,25,26,27)
InChIKeyIPLQVEZSHRMBHA-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.71
Rot. Bonds6

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

5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953821) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953821
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(Nc2cnnc(NCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H24FN5/c1-21(2,3)16-6-10-18(11-7-16)25-19-14-24-27-20(26-19)23-13-12-15-4-8-17(22)9-5-15/h4-11,14H,12-13H2,1-3H3,(H2,23,25,26,27)
InChIKeyIPLQVEZSHRMBHA-UHFFFAOYSA-N
XLogP4.71
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[2-(4-fluorophenyl)ethyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112953849
3-N-[(4-fluorophenyl)methyl]-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950131
3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954384
2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894726
5-N-(4-fluorophenyl)-3-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112959706
4-[[5-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112953755
5-N-(2-ethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953811
5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953818
3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
5-N-cyclopropyl-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939128
5-N-(2-phenylethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952884

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953821) is 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is CC(C)(C)c1ccc(Nc2cnnc(NCCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is IPLQVEZSHRMBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-21(2,3)16-6-10-18(11-7-16)25-19-14-24-27-20(26-19)23-13-12-15-4-8-17(22)9-5-15/h4-11,14H,12-13H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 365.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).