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

C18H17Cl2N5O — CID 112966716

IUPAC5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nncc(Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C18H17Cl2N5O/c1-10-6-11(2)17(13(20)7-10)23-16-9-21-25-18(24-16)22-14-8-12(19)4-5-15(14)26-3/h4-9H,1-3H3,(H2,22,23,24,25)
InChIKeyDETSJKPKVOJXDS-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.29
Rot. Bonds5

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

5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966716) has the molecular formula C18H17Cl2N5O and a molecular weight of 390.27 g/mol. Its IUPAC name is 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966716
Molecular FormulaC18H17Cl2N5O
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC Name5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nncc(Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C18H17Cl2N5O/c1-10-6-11(2)17(13(20)7-10)23-16-9-21-25-18(24-16)22-14-8-12(19)4-5-15(14)26-3/h4-9H,1-3H3,(H2,22,23,24,25)
InChIKeyDETSJKPKVOJXDS-UHFFFAOYSA-N
XLogP5.29
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-N-(5-chloro-2-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964906
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
3-N-(2-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964908
3-N-(5-chloro-2-methoxyphenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966148
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964905
5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966076
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966757
5-N-(4-chlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966011
5-N-(3,5-dichlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967758
3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966663
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930220
3-N-(2-chlorophenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965788

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112966716) is 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Cl)cc1Nc1nncc(Nc2c(C)cc(C)cc2Cl)n1.
What is the InChIKey of 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DETSJKPKVOJXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O/c1-10-6-11(2)17(13(20)7-10)23-16-9-21-25-18(24-16)22-14-8-12(19)4-5-15(14)26-3/h4-9H,1-3H3,(H2,22,23,24,25).
What are the key properties of 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 390.27 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).