3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine

C17H14ClF2N5 — CID 112966781

IUPAC3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(Nc3ccc(F)cc3F)n2)c(Cl)c1
InChIInChI=1S/C17H14ClF2N5/c1-9-5-10(2)16(12(18)6-9)24-17-23-15(8-21-25-17)22-14-4-3-11(19)7-13(14)20/h3-8H,1-2H3,(H2,22,23,24,25)
InChIKeyWSFZGMOREDWKNI-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.91
Rot. Bonds4

About 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine

3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966781) has the molecular formula C17H14ClF2N5 and a molecular weight of 361.78 g/mol. Its IUPAC name is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966781
Molecular FormulaC17H14ClF2N5
Molecular Weight361.78 g/mol
Exact Mass361.09
IUPAC Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(Nc3ccc(F)cc3F)n2)c(Cl)c1
InChIInChI=1S/C17H14ClF2N5/c1-9-5-10(2)16(12(18)6-9)24-17-23-15(8-21-25-17)22-14-4-3-11(19)7-13(14)20/h3-8H,1-2H3,(H2,22,23,24,25)
InChIKeyWSFZGMOREDWKNI-UHFFFAOYSA-N
XLogP4.91
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(2,4-difluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964941
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904246
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966776
3-N,5-N-bis(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969398
5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966183
5-N-(2,4-difluorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963451
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966757
3-N-(2,6-diethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965068
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966716
5-N-(2,4-difluorophenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948848
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964950

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112966781) is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2nncc(Nc3ccc(F)cc3F)n2)c(Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is WSFZGMOREDWKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5/c1-9-5-10(2)16(12(18)6-9)24-17-23-15(8-21-25-17)22-14-4-3-11(19)7-13(14)20/h3-8H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 361.78 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).