5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine

C15H8Cl2F3N5 — CID 112969528

IUPAC5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3ccc(Cl)c(Cl)c3)n2)c(F)c1F
InChIInChI=1S/C15H8Cl2F3N5/c16-8-2-1-7(5-9(8)17)22-12-6-21-25-15(24-12)23-11-4-3-10(18)13(19)14(11)20/h1-6H,(H2,22,23,24,25)
InChIKeyDMQZCOABWHGRJC-UHFFFAOYSA-N
MW386.16 g/mol
LogP5.08
Rot. Bonds4

About 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine

5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969528) has the molecular formula C15H8Cl2F3N5 and a molecular weight of 386.16 g/mol. Its IUPAC name is 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112969528
Molecular FormulaC15H8Cl2F3N5
Molecular Weight386.16 g/mol
Exact Mass385.01
IUPAC Name5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(Nc3ccc(Cl)c(Cl)c3)n2)c(F)c1F
InChIInChI=1S/C15H8Cl2F3N5/c16-8-2-1-7(5-9(8)17)22-12-6-21-25-15(24-12)23-11-4-3-10(18)13(19)14(11)20/h1-6H,(H2,22,23,24,25)
InChIKeyDMQZCOABWHGRJC-UHFFFAOYSA-N
XLogP5.08
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.16
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904152
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
3-N-(2,4-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969085
5-N-(3,4-dichlorophenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963281
3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964950
5-N-(3-chlorophenyl)-3-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965905
4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112930108
3-N-(2,4-dichlorophenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961614
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
5-N-(3-chlorophenyl)-3-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965455
3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966884
N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112966681

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112969528) is 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2nncc(Nc3ccc(Cl)c(Cl)c3)n2)c(F)c1F.
What is the InChIKey of 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DMQZCOABWHGRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N5/c16-8-2-1-7(5-9(8)17)22-12-6-21-25-15(24-12)23-11-4-3-10(18)13(19)14(11)20/h1-6H,(H2,22,23,24,25).
What are the key properties of 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 386.16 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).