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

C19H20ClN5O — CID 112964905

IUPAC3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(Nc3c(C)cc(C)cc3C)n2)cc1Cl
InChIInChI=1S/C19H20ClN5O/c1-11-7-12(2)18(13(3)8-11)23-17-10-21-25-19(24-17)22-14-5-6-16(26-4)15(20)9-14/h5-10H,1-4H3,(H2,22,23,24,25)
InChIKeyNKYYEHDWYWJLET-UHFFFAOYSA-N
MW369.86 g/mol
LogP4.95
Rot. Bonds5

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

3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964905) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964905
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(Nc3c(C)cc(C)cc3C)n2)cc1Cl
InChIInChI=1S/C19H20ClN5O/c1-11-7-12(2)18(13(3)8-11)23-17-10-21-25-19(24-17)22-14-5-6-16(26-4)15(20)9-14/h5-10H,1-4H3,(H2,22,23,24,25)
InChIKeyNKYYEHDWYWJLET-UHFFFAOYSA-N
XLogP4.95
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963748
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-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963060
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
3-N-(3,4-dimethylphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963395
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
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964906
3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966884
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966716
5-N-(3,4-dimethoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963593

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964905) is 3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2nncc(Nc3c(C)cc(C)cc3C)n2)cc1Cl.
What is the InChIKey of 3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is NKYYEHDWYWJLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-11-7-12(2)18(13(3)8-11)23-17-10-21-25-19(24-17)22-14-5-6-16(26-4)15(20)9-14/h5-10H,1-4H3,(H2,22,23,24,25).
What are the key properties of 3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 369.86 g/mol, XLogP of 4.95, 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-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).