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

C13H16Cl2N6 — CID 112944875

IUPAC3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCNc1cnnc(Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H16Cl2N6/c1-21(2)6-5-16-12-8-17-20-13(19-12)18-11-7-9(14)3-4-10(11)15/h3-4,7-8H,5-6H2,1-2H3,(H2,16,18,19,20)
InChIKeyRQOBWZZFOBBRCS-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.90
Rot. Bonds6

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

3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112944875) has the molecular formula C13H16Cl2N6 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112944875
Molecular FormulaC13H16Cl2N6
Molecular Weight327.22 g/mol
Exact Mass326.08
IUPAC Name3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCNc1cnnc(Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H16Cl2N6/c1-21(2)6-5-16-12-8-17-20-13(19-12)18-11-7-9(14)3-4-10(11)15/h3-4,7-8H,5-6H2,1-2H3,(H2,16,18,19,20)
InChIKeyRQOBWZZFOBBRCS-UHFFFAOYSA-N
XLogP2.90
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944811
3-N-(2,5-dichlorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954429
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966363
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
5-N-(2-chlorophenyl)-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944991
2-N-(2,5-dichlorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine
CID 91447813
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945582
5-N-(3-chlorophenyl)-3-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965905
3-N-(5-chloro-2-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952862
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945570
5-N-[2-(dimethylamino)ethyl]-3-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944890

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine (CID 112944875) is 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine is CN(C)CCNc1cnnc(Nc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is RQOBWZZFOBBRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N6/c1-21(2)6-5-16-12-8-17-20-13(19-12)18-11-7-9(14)3-4-10(11)15/h3-4,7-8H,5-6H2,1-2H3,(H2,16,18,19,20).
What are the key properties of 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 327.22 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).