5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine

C18H18ClN5 — CID 112948462

IUPAC5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(CNc2nncc(Nc3ccc(Cl)cc3C)n2)c1
InChIInChI=1S/C18H18ClN5/c1-12-4-3-5-14(8-12)10-20-18-23-17(11-21-24-18)22-16-7-6-15(19)9-13(16)2/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)
InChIKeyWKKJFZPXTQMAOJ-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.50
Rot. Bonds5

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

5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112948462) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112948462
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(CNc2nncc(Nc3ccc(Cl)cc3C)n2)c1
InChIInChI=1S/C18H18ClN5/c1-12-4-3-5-14(8-12)10-20-18-23-17(11-21-24-18)22-16-7-6-15(19)9-13(16)2/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)
InChIKeyWKKJFZPXTQMAOJ-UHFFFAOYSA-N
XLogP4.50
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-benzyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947761
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
5-N-(2,4-dimethylphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952684
5-N-(3,5-dimethylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948441
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
5-N-(5-chloro-2-methylphenyl)-3-N-[2-(3-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961145
3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950719
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953015
5-N-[(3-methylphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940479
5-N-(3-methoxyphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948471

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112948462) is 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is Cc1cccc(CNc2nncc(Nc3ccc(Cl)cc3C)n2)c1.
What is the InChIKey of 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is WKKJFZPXTQMAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12-4-3-5-14(8-12)10-20-18-23-17(11-21-24-18)22-16-7-6-15(19)9-13(16)2/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).