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

C18H18ClN5O — CID 112966757

IUPAC3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C18H18ClN5O/c1-11-8-12(2)17(15(19)9-11)23-18-22-16(10-20-24-18)21-13-4-6-14(25-3)7-5-13/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyVXCMIZOIMLXGLD-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.64
Rot. Bonds5

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

3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966757) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966757
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C18H18ClN5O/c1-11-8-12(2)17(15(19)9-11)23-18-22-16(10-20-24-18)21-13-4-6-14(25-3)7-5-13/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyVXCMIZOIMLXGLD-UHFFFAOYSA-N
XLogP4.64
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964970
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966776
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964905
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966716
5-N-(2,6-dichlorophenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967444
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112966752
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966781
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948633
5-N-(4-methoxyphenyl)-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965132
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963748
5-N-(3-chloro-4-methoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963579

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112966757) is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(Nc3c(C)cc(C)cc3Cl)n2)cc1.
What is the InChIKey of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VXCMIZOIMLXGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-11-8-12(2)17(15(19)9-11)23-18-22-16(10-20-24-18)21-13-4-6-14(25-3)7-5-13/h4-10H,1-3H3,(H2,21,22,23,24).
What are the key properties of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 355.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).