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

C18H18ClN5 — CID 112949296

IUPAC5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Cl)ccc1Nc1nncc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C18H18ClN5/c1-13-10-15(19)8-9-16(13)21-18-22-17(11-20-23-18)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyIPEDOHHLBFWCGP-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.21
Rot. Bonds5

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

5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112949296) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112949296
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Cl)ccc1Nc1nncc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C18H18ClN5/c1-13-10-15(19)8-9-16(13)21-18-22-17(11-20-23-18)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyIPEDOHHLBFWCGP-UHFFFAOYSA-N
XLogP4.21
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-N-benzyl-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949278
N-benzyl-2-(4-chloro-2-methylanilino)-N-methylpyrimidine-5-carboxamide
CID 109256687
5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine
CID 112955348
5-N-benzyl-3-N-(2-methylphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961909
3-N-benzyl-5-N-(2,4-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949519
4-N-benzyl-2-N-(4-chlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112916973
4-N-benzyl-4-N,6-dimethyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112917039
3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949343
5-N-benzyl-5-N-methyl-3-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949336
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964165
3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938810

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine (CID 112949296) is 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine is Cc1cc(Cl)ccc1Nc1nncc(N(C)Cc2ccccc2)n1.
What is the InChIKey of 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is IPEDOHHLBFWCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-13-10-15(19)8-9-16(13)21-18-22-17(11-20-23-18)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,22,23).
What are the key properties of 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).