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

C20H21ClN6O — CID 112966351

IUPAC3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nncc(Nc2ccccc2N2CCOCC2)n1
InChIInChI=1S/C20H21ClN6O/c1-14-6-7-15(21)12-17(14)24-20-25-19(13-22-26-20)23-16-4-2-3-5-18(16)27-8-10-28-11-9-27/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,26)
InChIKeyISINQGVXEQICOF-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.16
Rot. Bonds5

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

3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966351) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966351
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nncc(Nc2ccccc2N2CCOCC2)n1
InChIInChI=1S/C20H21ClN6O/c1-14-6-7-15(21)12-17(14)24-20-25-19(13-22-26-20)23-16-4-2-3-5-18(16)27-8-10-28-11-9-27/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,26)
InChIKeyISINQGVXEQICOF-UHFFFAOYSA-N
XLogP4.16
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(2,3-dimethylphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963863
5-N-(2-fluorophenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965414
5-N-(4-methylphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962217
3-N-(3-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962114
5-N-(3,4-difluorophenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969000
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966307
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963744
3-N-(5-chloro-2-methylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964619
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966363
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
N-(5-chloro-2-methylphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957603
5-N-(4-ethoxyphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967586

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112966351) is 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Cl)cc1Nc1nncc(Nc2ccccc2N2CCOCC2)n1.
What is the InChIKey of 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ISINQGVXEQICOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-14-6-7-15(21)12-17(14)24-20-25-19(13-22-26-20)23-16-4-2-3-5-18(16)27-8-10-28-11-9-27/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,26).
What are the key properties of 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 396.88 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).