3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine

C18H15ClF3N5 — CID 112964389

IUPAC3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCCN(c1ccccc1)c1cnnc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C18H15ClF3N5/c1-2-27(13-6-4-3-5-7-13)16-11-23-26-17(25-16)24-15-9-8-12(19)10-14(15)18(20,21)22/h3-11H,2H2,1H3,(H,24,25,26)
InChIKeyUCOFVFYXNNKHGB-UHFFFAOYSA-N
MW393.80 g/mol
LogP5.45
Rot. Bonds5

About 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine

3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112964389) has the molecular formula C18H15ClF3N5 and a molecular weight of 393.80 g/mol. Its IUPAC name is 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112964389
Molecular FormulaC18H15ClF3N5
Molecular Weight393.80 g/mol
Exact Mass393.10
IUPAC Name3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCCN(c1ccccc1)c1cnnc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C18H15ClF3N5/c1-2-27(13-6-4-3-5-7-13)16-11-23-26-17(25-16)24-15-9-8-12(19)10-14(15)18(20,21)22/h3-11H,2H2,1H3,(H,24,25,26)
InChIKeyUCOFVFYXNNKHGB-UHFFFAOYSA-N
XLogP5.45
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(5-chloro-2-methoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966974
5-N-ethyl-5-N-phenyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964348
5-N-ethyl-3-N-(3-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112964343
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967373
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112969486
3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112962390
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-ethylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112960456
5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949296
5-N-ethyl-3-N-[(3-methylphenyl)methyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112948446
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969630

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112964389) is 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine is CCN(c1ccccc1)c1cnnc(Nc2ccc(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is UCOFVFYXNNKHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5/c1-2-27(13-6-4-3-5-7-13)16-11-23-26-17(25-16)24-15-9-8-12(19)10-14(15)18(20,21)22/h3-11H,2H2,1H3,(H,24,25,26).
What are the key properties of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 393.80 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).