3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

C14H18Cl2N6 — CID 112945576

IUPAC3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1cnnc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H18Cl2N6/c1-22(2)7-3-6-17-13-9-18-21-14(20-13)19-10-4-5-11(15)12(16)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19,20,21)
InChIKeyYIJQNMZKPYEQRB-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.29
Rot. Bonds7

About 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112945576) has the molecular formula C14H18Cl2N6 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
PubChem CID112945576
Molecular FormulaC14H18Cl2N6
Molecular Weight341.25 g/mol
Exact Mass340.10
IUPAC Name3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1cnnc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H18Cl2N6/c1-22(2)7-3-6-17-13-9-18-21-14(20-13)19-10-4-5-11(15)12(16)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19,20,21)
InChIKeyYIJQNMZKPYEQRB-UHFFFAOYSA-N
XLogP3.29
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579
3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944811
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945582
3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944875
5-N-[3-(dimethylamino)propyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945506
N-[4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112944839
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945570
2-N-(3,4-dichlorophenyl)-4-N-[3-(dimethylamino)propyl]-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 134261293
5-N-(3,4-dichlorophenyl)-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938670
5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945741
3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945509
5-N-[3-(dimethylamino)propyl]-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945499

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (CID 112945576) is 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is CN(C)CCCNc1cnnc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is YIJQNMZKPYEQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N6/c1-22(2)7-3-6-17-13-9-18-21-14(20-13)19-10-4-5-11(15)12(16)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,19,20,21).
What are the key properties of 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 341.25 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).