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

C18H18ClN5O — CID 112963748

IUPAC5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3c(C)cccc3C)n2)cc1Cl
InChIInChI=1S/C18H18ClN5O/c1-11-5-4-6-12(2)17(11)23-18-22-16(10-20-24-18)21-13-7-8-15(25-3)14(19)9-13/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyZEXYKYGRSUXJTD-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.64
Rot. Bonds5

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

5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112963748) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112963748
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3c(C)cccc3C)n2)cc1Cl
InChIInChI=1S/C18H18ClN5O/c1-11-5-4-6-12(2)17(11)23-18-22-16(10-20-24-18)21-13-7-8-15(25-3)14(19)9-13/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyZEXYKYGRSUXJTD-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

3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964905
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966875
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
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-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966884
5-N-(3,5-dichlorophenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963797
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964695
5-N-(3,4-dimethoxyphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961889
3-N,5-N-bis(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963643
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963998

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112963748) is 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(Nc3c(C)cccc3C)n2)cc1Cl.
What is the InChIKey of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ZEXYKYGRSUXJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-11-5-4-6-12(2)17(11)23-18-22-16(10-20-24-18)21-13-7-8-15(25-3)14(19)9-13/h4-10H,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-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 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).