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

C16H12ClF2N5O — CID 112966884

IUPAC3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(Nc3ccc(F)c(F)c3)n2)cc1Cl
InChIInChI=1S/C16H12ClF2N5O/c1-25-14-5-3-9(6-11(14)17)22-16-23-15(8-20-24-16)21-10-2-4-12(18)13(19)7-10/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyDKELTIFOWBPPIG-UHFFFAOYSA-N
MW363.76 g/mol
LogP4.30
Rot. Bonds5

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

3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966884) has the molecular formula C16H12ClF2N5O and a molecular weight of 363.76 g/mol. Its IUPAC name is 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966884
Molecular FormulaC16H12ClF2N5O
Molecular Weight363.76 g/mol
Exact Mass363.07
IUPAC Name3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(Nc3ccc(F)c(F)c3)n2)cc1Cl
InChIInChI=1S/C16H12ClF2N5O/c1-25-14-5-3-9(6-11(14)17)22-16-23-15(8-20-24-16)21-10-2-4-12(18)13(19)7-10/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyDKELTIFOWBPPIG-UHFFFAOYSA-N
XLogP4.30
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-N-(3-chloro-4-methoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963579
3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966663
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966875
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964905
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963748
3-N-(3,4-difluorophenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963384
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963060
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963998
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112966884) is 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2nncc(Nc3ccc(F)c(F)c3)n2)cc1Cl.
What is the InChIKey of 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DKELTIFOWBPPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N5O/c1-25-14-5-3-9(6-11(14)17)22-16-23-15(8-20-24-16)21-10-2-4-12(18)13(19)7-10/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 363.76 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).