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

C17H13ClF3N5O — CID 112967106

IUPAC3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1Nc1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13ClF3N5O/c1-27-14-5-3-2-4-13(14)24-15-9-22-26-16(25-15)23-10-6-7-12(18)11(8-10)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26)
InChIKeyLPHBIZVCOZFZCR-UHFFFAOYSA-N
MW395.77 g/mol
LogP5.04
Rot. Bonds5

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

3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112967106) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112967106
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1Nc1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13ClF3N5O/c1-27-14-5-3-2-4-13(14)24-15-9-22-26-16(25-15)23-10-6-7-12(18)11(8-10)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26)
InChIKeyLPHBIZVCOZFZCR-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-(3,4-dimethoxyphenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967069
3-N-(2-chlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965783
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967183
5-N-(2-methoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967104
3-N-(2,4-dichlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967110
5-N-(4-fluorophenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965548
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943826
3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967972
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963998
3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966663
5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961665
3-N-(3-chloro-4-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961559

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112967106) is 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccccc1Nc1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LPHBIZVCOZFZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-27-14-5-3-2-4-13(14)24-15-9-22-26-16(25-15)23-10-6-7-12(18)11(8-10)17(19,20)21/h2-9H,1H3,(H2,23,24,25,26).
What are the key properties of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-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-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).