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

C18H18ClN5 — CID 112948542

IUPAC3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(CNc2cnnc(NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C18H18ClN5/c1-13-6-8-14(9-7-13)10-20-17-12-22-24-18(23-17)21-11-15-4-2-3-5-16(15)19/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyKQZDYLAIIJMCLX-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.06
Rot. Bonds6

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

3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112948542) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112948542
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(CNc2cnnc(NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C18H18ClN5/c1-13-6-8-14(9-7-13)10-20-17-12-22-24-18(23-17)21-11-15-4-2-3-5-16(15)19/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyKQZDYLAIIJMCLX-UHFFFAOYSA-N
XLogP4.06
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940485
3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950324
5-N-[(2-chlorophenyl)methyl]-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950247
5-N-[(4-methylphenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112948548
3-N-[(2-chlorophenyl)methyl]-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950381
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948633
3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950270
3-N-(2-bromophenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948672
5-N-[(2-chlorophenyl)methyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941638
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112947893
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950390
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948800

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112948542) is 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is Cc1ccc(CNc2cnnc(NCc3ccccc3Cl)n2)cc1.
What is the InChIKey of 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is KQZDYLAIIJMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-13-6-8-14(9-7-13)10-20-17-12-22-24-18(23-17)21-11-15-4-2-3-5-16(15)19/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24).
What are the key properties of 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).