3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine

C20H22ClN5O2 — CID 112969630

IUPAC3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cccc(C)c1)c1cnnc(Nc2cc(OC)c(Cl)cc2OC)n1
InChIInChI=1S/C20H22ClN5O2/c1-5-26(14-8-6-7-13(2)9-14)19-12-22-25-20(24-19)23-16-11-17(27-3)15(21)10-18(16)28-4/h6-12H,5H2,1-4H3,(H,23,24,25)
InChIKeyXFXXZHXMLDKRNY-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.75
Rot. Bonds7

About 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969630) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112969630
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cccc(C)c1)c1cnnc(Nc2cc(OC)c(Cl)cc2OC)n1
InChIInChI=1S/C20H22ClN5O2/c1-5-26(14-8-6-7-13(2)9-14)19-12-22-25-20(24-19)23-16-11-17(27-3)15(21)10-18(16)28-4/h6-12H,5H2,1-4H3,(H,23,24,25)
InChIKeyXFXXZHXMLDKRNY-UHFFFAOYSA-N
XLogP4.75
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(5-chloro-2-methoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966974
5-N-ethyl-3-N-(4-methoxyphenyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967453
3-N-(2-ethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967560
5-N-ethyl-5-N-(3-methylphenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962353
5-N-ethyl-3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954108
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968768
5-N-ethyl-5-N-(3-methylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940647
2-N-(2,5-dimethoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112905325
5-N-ethyl-3-N-(3-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112964343
5-N-ethyl-5-N-(3-methylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952466
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112969630) is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine is CCN(c1cccc(C)c1)c1cnnc(Nc2cc(OC)c(Cl)cc2OC)n1.
What is the InChIKey of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XFXXZHXMLDKRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-5-26(14-8-6-7-13(2)9-14)19-12-22-25-20(24-19)23-16-11-17(27-3)15(21)10-18(16)28-4/h6-12H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 399.88 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).