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

C20H22FN5 — CID 112953428

IUPAC5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(NCCc3ccccc3F)n2)c(C)c1
InChIInChI=1S/C20H22FN5/c1-13-10-14(2)19(15(3)11-13)25-20-24-18(12-23-26-20)22-9-8-16-6-4-5-7-17(16)21/h4-7,10-12H,8-9H2,1-3H3,(H2,22,24,25,26)
InChIKeyCZLMOBPLFJVTDV-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.33
Rot. Bonds6

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

5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112953428) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112953428
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(NCCc3ccccc3F)n2)c(C)c1
InChIInChI=1S/C20H22FN5/c1-13-10-14(2)19(15(3)11-13)25-20-24-18(12-23-26-20)22-9-8-16-6-4-5-7-17(16)21/h4-7,10-12H,8-9H2,1-3H3,(H2,22,24,25,26)
InChIKeyCZLMOBPLFJVTDV-UHFFFAOYSA-N
XLogP4.33
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2,6-difluorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953498
3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953432
3-N-tert-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953397
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
3-N-(2-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953431
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952866
3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953468
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
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953383
5-N-[3-(dimethylamino)propyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945506
5-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951910

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112953428) is 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2nncc(NCCc3ccccc3F)n2)c(C)c1.
What is the InChIKey of 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CZLMOBPLFJVTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5/c1-13-10-14(2)19(15(3)11-13)25-20-24-18(12-23-26-20)22-9-8-16-6-4-5-7-17(16)21/h4-7,10-12H,8-9H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 351.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).