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

C17H13ClF3N5O — CID 112967373

IUPAC3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H13ClF3N5O/c1-27-12-5-3-11(4-6-12)23-15-9-22-26-16(25-15)24-14-7-2-10(18)8-13(14)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26)
InChIKeyWFYUXERJCJPUTO-UHFFFAOYSA-N
MW395.77 g/mol
LogP5.04
Rot. Bonds5

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

3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112967373) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112967373
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H13ClF3N5O/c1-27-12-5-3-11(4-6-12)23-15-9-22-26-16(25-15)24-14-7-2-10(18)8-13(14)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26)
InChIKeyWFYUXERJCJPUTO-UHFFFAOYSA-N
XLogP5.04
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.77
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967972
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966076
3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965222
5-N-(4-chlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966011
5-N-(2,6-dichlorophenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967444
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961236
methyl 4-[[3-(5-chloro-2-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966953

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112967373) is 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is WFYUXERJCJPUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-27-12-5-3-11(4-6-12)23-15-9-22-26-16(25-15)24-14-7-2-10(18)8-13(14)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26).
What are the key properties of 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 395.77 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).