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

C20H22FN5 — CID 112953814

IUPAC5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(C)c1Nc1cnnc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN5/c1-3-16-6-4-5-14(2)19(16)24-18-13-23-26-20(25-18)22-12-11-15-7-9-17(21)10-8-15/h4-10,13H,3,11-12H2,1-2H3,(H2,22,24,25,26)
InChIKeyOJMIBMGHDITRCJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.28
Rot. Bonds7

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

5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953814) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953814
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(C)c1Nc1cnnc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN5/c1-3-16-6-4-5-14(2)19(16)24-18-13-23-26-20(25-18)22-12-11-15-7-9-17(21)10-8-15/h4-10,13H,3,11-12H2,1-2H3,(H2,22,24,25,26)
InChIKeyOJMIBMGHDITRCJ-UHFFFAOYSA-N
XLogP4.28
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2,6-diethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953818
5-N-(2-ethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953811
2-N-(2-ethyl-6-methylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894721
3-N-(2-ethylphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953682
3-N-(2-ethyl-6-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964152
5-N-(2-ethyl-6-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945329
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112964591
5-N-(2,6-diethylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954270
5-N-(2-ethyl-6-methylphenyl)-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947425
3-N-(2,6-diethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952852
3-N-(2-ethyl-6-methylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954156
5-N-(4-tert-butylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953821

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953814) is 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is CCc1cccc(C)c1Nc1cnnc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is OJMIBMGHDITRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5/c1-3-16-6-4-5-14(2)19(16)24-18-13-23-26-20(25-18)22-12-11-15-7-9-17(21)10-8-15/h4-10,13H,3,11-12H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 351.43 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-ethyl-6-methylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).