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

C17H14Cl3N5 — CID 112961209

IUPAC3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H14Cl3N5/c18-12-3-5-14(6-4-12)23-17-24-16(10-22-25-17)21-8-7-11-1-2-13(19)9-15(11)20/h1-6,9-10H,7-8H2,(H2,21,23,24,25)
InChIKeyODALEKBRLSQAJB-UHFFFAOYSA-N
MW394.69 g/mol
LogP5.23
Rot. Bonds6

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

3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112961209) has the molecular formula C17H14Cl3N5 and a molecular weight of 394.69 g/mol. Its IUPAC name is 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112961209
Molecular FormulaC17H14Cl3N5
Molecular Weight394.69 g/mol
Exact Mass393.03
IUPAC Name3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H14Cl3N5/c18-12-3-5-14(6-4-12)23-17-24-16(10-22-25-17)21-8-7-11-1-2-13(19)9-15(11)20/h1-6,9-10H,7-8H2,(H2,21,23,24,25)
InChIKeyODALEKBRLSQAJB-UHFFFAOYSA-N
XLogP5.23
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961212
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
3-N-tert-butyl-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112959021
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961236
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112961243
5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939761
3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944811
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956165
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112956177
5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945310
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956178
6-chloro-N-[2-(2,4-dichlorophenyl)ethyl]pyrazin-2-amine
CID 47370335

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112961209) is 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is Clc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is ODALEKBRLSQAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5/c18-12-3-5-14(6-4-12)23-17-24-16(10-22-25-17)21-8-7-11-1-2-13(19)9-15(11)20/h1-6,9-10H,7-8H2,(H2,21,23,24,25).
What are the key properties of 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 394.69 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).