3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine

C19H20ClN5 — CID 112948633

IUPAC3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(CNc2cnnc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C19H20ClN5/c1-12-4-6-15(7-5-12)10-21-17-11-22-25-19(23-17)24-18-14(3)8-13(2)9-16(18)20/h4-9,11H,10H2,1-3H3,(H2,21,23,24,25)
InChIKeyOGTWITKEDRKBPS-UHFFFAOYSA-N
MW353.86 g/mol
LogP4.81
Rot. Bonds5

About 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine

3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112948633) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112948633
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(CNc2cnnc(Nc3c(C)cc(C)cc3Cl)n2)cc1
InChIInChI=1S/C19H20ClN5/c1-12-4-6-15(7-5-12)10-21-17-11-22-25-19(23-17)24-18-14(3)8-13(2)9-16(18)20/h4-9,11H,10H2,1-3H3,(H2,21,23,24,25)
InChIKeyOGTWITKEDRKBPS-UHFFFAOYSA-N
XLogP4.81
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2-chloro-4,6-dimethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948800
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952866
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951500
3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948542
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966757
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893746
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949950
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966776
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966781
5-N-(pyridin-2-ylmethyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951910

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112948633) is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is Cc1ccc(CNc2cnnc(Nc3c(C)cc(C)cc3Cl)n2)cc1.
What is the InChIKey of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is OGTWITKEDRKBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c1-12-4-6-15(7-5-12)10-21-17-11-22-25-19(23-17)24-18-14(3)8-13(2)9-16(18)20/h4-9,11H,10H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 353.86 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).