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

C18H18ClN5O — CID 112950686

IUPAC3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5O/c1-2-25-16-6-4-3-5-15(16)22-17-12-21-24-18(23-17)20-11-13-7-9-14(19)10-8-13/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24)
InChIKeyPHYUFLSNRVCHFS-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.28
Rot. Bonds7

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

3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950686) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950686
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCOc1ccccc1Nc1cnnc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5O/c1-2-25-16-6-4-3-5-15(16)22-17-12-21-24-18(23-17)20-11-13-7-9-14(19)10-8-13/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24)
InChIKeyPHYUFLSNRVCHFS-UHFFFAOYSA-N
XLogP4.28
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956258
3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966082
5-N-(2-ethoxyphenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938622
5-N-(2-ethoxyphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949798
5-N-(2-ethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954508
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
3-N-[(4-chlorophenyl)methyl]-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950694
3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950719
5-N-(4-tert-butylphenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965281
3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950162
3-N-cyclohexyl-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942495

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112950686) is 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is CCOc1ccccc1Nc1cnnc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PHYUFLSNRVCHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-2-25-16-6-4-3-5-15(16)22-17-12-21-24-18(23-17)20-11-13-7-9-14(19)10-8-13/h3-10,12H,2,11H2,1H3,(H2,20,22,23,24).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 355.83 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).