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

C18H18ClN5O — CID 112966212

IUPAC3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C18H18ClN5O/c1-3-25-16-10-5-4-8-15(16)21-17-11-20-24-18(23-17)22-14-9-6-7-13(19)12(14)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyLAFJYBUNUYLSHH-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.72
Rot. Bonds6

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

3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966212) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966212
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C18H18ClN5O/c1-3-25-16-10-5-4-8-15(16)21-17-11-20-24-18(23-17)22-14-9-6-7-13(19)12(14)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyLAFJYBUNUYLSHH-UHFFFAOYSA-N
XLogP4.72
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(2,3-dichlorophenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967553
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869
3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966082
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
3-N-(2-bromophenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966177
3-N-(2-ethoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964911
5-N-(2-ethoxyphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938622
3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950686
3-N-(2-ethoxyphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967564
3-N-(2-chlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965783
3-N-(5-chloro-2-methoxyphenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966148
5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965281

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112966212) is 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is CCOc1ccccc1Nc1cnnc(Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LAFJYBUNUYLSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-3-25-16-10-5-4-8-15(16)21-17-11-20-24-18(23-17)22-14-9-6-7-13(19)12(14)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 355.83 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).