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

C13H17ClN6 — CID 112944811

IUPAC3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCNc1cnnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H17ClN6/c1-20(2)8-7-15-12-9-16-19-13(18-12)17-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,15,17,18,19)
InChIKeySPJWHPPJSRKIKD-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.24
Rot. Bonds6

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

3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112944811) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112944811
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC Name3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCNc1cnnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H17ClN6/c1-20(2)8-7-15-12-9-16-19-13(18-12)17-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,15,17,18,19)
InChIKeySPJWHPPJSRKIKD-UHFFFAOYSA-N
XLogP2.24
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112944839
3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944875
methyl 4-[[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112944842
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579
5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112945053
3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961209
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112956177
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935858
3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine (CID 112944811) is 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine is CN(C)CCNc1cnnc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is SPJWHPPJSRKIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6/c1-20(2)8-7-15-12-9-16-19-13(18-12)17-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,15,17,18,19).
What are the key properties of 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 292.77 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).