3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine

C17H13Cl2F2N5 — CID 112961243

IUPAC3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2cnnc(NCCc3ccc(Cl)cc3Cl)n2)cc1F
InChIInChI=1S/C17H13Cl2F2N5/c18-11-2-1-10(13(19)7-11)5-6-22-17-25-16(9-23-26-17)24-12-3-4-14(20)15(21)8-12/h1-4,7-9H,5-6H2,(H2,22,24,25,26)
InChIKeyHIQZDGWZFDEFJT-UHFFFAOYSA-N
MW396.23 g/mol
LogP4.85
Rot. Bonds6

About 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine

3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112961243) has the molecular formula C17H13Cl2F2N5 and a molecular weight of 396.23 g/mol. Its IUPAC name is 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112961243
Molecular FormulaC17H13Cl2F2N5
Molecular Weight396.23 g/mol
Exact Mass395.05
IUPAC Name3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2cnnc(NCCc3ccc(Cl)cc3Cl)n2)cc1F
InChIInChI=1S/C17H13Cl2F2N5/c18-11-2-1-10(13(19)7-11)5-6-22-17-25-16(9-23-26-17)24-12-3-4-14(20)15(21)8-12/h1-4,7-9H,5-6H2,(H2,22,24,25,26)
InChIKeyHIQZDGWZFDEFJT-UHFFFAOYSA-N
XLogP4.85
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961236
3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961209
5-N-(2,4-dichlorophenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953615
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961212
5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939761
5-N-cyclohexyl-3-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112942263
3-N-tert-butyl-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112959021
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
3-N-(3,4-difluorophenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963384
5-N-(3,4-dichlorophenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938670
5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953587

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112961243) is 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2cnnc(NCCc3ccc(Cl)cc3Cl)n2)cc1F.
What is the InChIKey of 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is HIQZDGWZFDEFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2N5/c18-11-2-1-10(13(19)7-11)5-6-22-17-25-16(9-23-26-17)24-12-3-4-14(20)15(21)8-12/h1-4,7-9H,5-6H2,(H2,22,24,25,26).
What are the key properties of 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 396.23 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).