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

C17H16ClN5O — CID 112966082

IUPAC3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN5O/c1-2-24-15-6-4-3-5-14(15)21-16-11-19-23-17(22-16)20-13-9-7-12(18)8-10-13/h3-11H,2H2,1H3,(H2,20,21,22,23)
InChIKeyPOBVSGPRRZPPKC-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.41
Rot. Bonds6

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

3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966082) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966082
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN5O/c1-2-24-15-6-4-3-5-14(15)21-16-11-19-23-17(22-16)20-13-9-7-12(18)8-10-13/h3-11H,2H2,1H3,(H2,20,21,22,23)
InChIKeyPOBVSGPRRZPPKC-UHFFFAOYSA-N
XLogP4.41
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950686
ethyl 4-[[5-(2-ethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967490
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956258
5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965281
5-N-(2,3-dichlorophenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967553
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966212
5-N-(2-ethoxyphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938622
3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964617
5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949798
3-N-(2-ethoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964911
3-N-cyclohexyl-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942495
3-N-(2-ethoxyphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967564

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112966082) is 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is CCOc1ccccc1Nc1cnnc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is POBVSGPRRZPPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-2-24-15-6-4-3-5-14(15)21-16-11-19-23-17(22-16)20-13-9-7-12(18)8-10-13/h3-11H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 341.80 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).