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

C21H24FN5 — CID 112953432

IUPAC3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(Nc2nncc(NCCc3ccccc3F)n2)cc1
InChIInChI=1S/C21H24FN5/c1-21(2,3)16-8-10-17(11-9-16)25-20-26-19(14-24-27-20)23-13-12-15-6-4-5-7-18(15)22/h4-11,14H,12-13H2,1-3H3,(H2,23,25,26,27)
InChIKeyJSQZTLGWXRDFLL-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.71
Rot. Bonds6

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

3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953432) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953432
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccc(Nc2nncc(NCCc3ccccc3F)n2)cc1
InChIInChI=1S/C21H24FN5/c1-21(2,3)16-8-10-17(11-9-16)25-20-26-19(14-24-27-20)23-13-12-15-6-4-5-7-18(15)22/h4-11,14H,12-13H2,1-3H3,(H2,23,25,26,27)
InChIKeyJSQZTLGWXRDFLL-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953468
3-N-(2-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953431
3-N-tert-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953397
3-N-(2,6-difluorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953498
5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953428
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-(2-phenylethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952884
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
5-N-[2-(2-methoxyphenyl)ethyl]-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953921
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953383

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953432) is 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is CC(C)(C)c1ccc(Nc2nncc(NCCc3ccccc3F)n2)cc1.
What is the InChIKey of 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is JSQZTLGWXRDFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-21(2,3)16-8-10-17(11-9-16)25-20-26-19(14-24-27-20)23-13-12-15-6-4-5-7-18(15)22/h4-11,14H,12-13H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-tert-butylphenyl)-5-N-[2-(2-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 3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).