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

C18H18ClN5 — CID 112950656

IUPAC3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H18ClN5/c1-12-7-13(2)9-16(8-12)22-17-11-21-24-18(23-17)20-10-14-3-5-15(19)6-4-14/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)
InChIKeyLVSRPZZTKYCQDC-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.50
Rot. Bonds5

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

3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950656) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950656
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H18ClN5/c1-12-7-13(2)9-16(8-12)22-17-11-21-24-18(23-17)20-10-14-3-5-15(19)6-4-14/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)
InChIKeyLVSRPZZTKYCQDC-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

5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
5-N-(3,5-dimethylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948441
3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950719
4-N-[(4-chlorophenyl)methyl]-2-N-(3,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918009
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948800
5-N-(3,5-dimethylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963476
5-N-(4-ethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948780
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
3-[[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112950728
3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938721
3-N-(3-chlorophenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963487
5-N-(2,5-dichlorophenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963627

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112950656) is 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)cc(Nc2cnnc(NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LVSRPZZTKYCQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-12-7-13(2)9-16(8-12)22-17-11-21-24-18(23-17)20-10-14-3-5-15(19)6-4-14/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-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 3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).