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

C16H21ClN6O — CID 112945342

IUPAC5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1cnnc(NCCN2CCOCC2)n1
InChIInChI=1S/C16H21ClN6O/c1-12-13(17)3-2-4-14(12)20-15-11-19-22-16(21-15)18-5-6-23-7-9-24-10-8-23/h2-4,11H,5-10H2,1H3,(H2,18,20,21,22)
InChIKeyBAJACQHBTQDYRU-UHFFFAOYSA-N
MW348.84 g/mol
LogP2.32
Rot. Bonds6

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

5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112945342) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112945342
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1cnnc(NCCN2CCOCC2)n1
InChIInChI=1S/C16H21ClN6O/c1-12-13(17)3-2-4-14(12)20-15-11-19-22-16(21-15)18-5-6-23-7-9-24-10-8-23/h2-4,11H,5-10H2,1H3,(H2,18,20,21,22)
InChIKeyBAJACQHBTQDYRU-UHFFFAOYSA-N
XLogP2.32
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-(2-ethyl-6-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945329
3-N-(2,6-dimethylphenyl)-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945153
3-N-(2-morpholin-4-ylethyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945331
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945415
5-N-tert-butyl-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945299
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945380
5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945310
5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950108
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
5-(3-chloro-2-methylanilino)-N-(2-morpholin-4-ylethyl)pyrazine-2-carboxamide
CID 109277542
5-N-(3-chloro-2-methylphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949785
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine (CID 112945342) is 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine is Cc1c(Cl)cccc1Nc1cnnc(NCCN2CCOCC2)n1.
What is the InChIKey of 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BAJACQHBTQDYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-12-13(17)3-2-4-14(12)20-15-11-19-22-16(21-15)18-5-6-23-7-9-24-10-8-23/h2-4,11H,5-10H2,1H3,(H2,18,20,21,22).
What are the key properties of 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 348.84 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).