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

C19H19Cl2N5 — CID 112956119

IUPAC3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CCNc2cnnc(NCCc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H19Cl2N5/c20-16-6-4-14(5-7-16)8-10-22-18-13-24-26-19(25-18)23-11-9-15-2-1-3-17(21)12-15/h1-7,12-13H,8-11H2,(H2,22,23,25,26)
InChIKeyLGDODSDIGQYVEM-UHFFFAOYSA-N
MW388.30 g/mol
LogP4.49
Rot. Bonds8

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

3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112956119) has the molecular formula C19H19Cl2N5 and a molecular weight of 388.30 g/mol. Its IUPAC name is 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112956119
Molecular FormulaC19H19Cl2N5
Molecular Weight388.30 g/mol
Exact Mass387.10
IUPAC Name3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CCNc2cnnc(NCCc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H19Cl2N5/c20-16-6-4-14(5-7-16)8-10-22-18-13-24-26-19(25-18)23-11-9-15-2-1-3-17(21)12-15/h1-7,12-13H,8-11H2,(H2,22,23,25,26)
InChIKeyLGDODSDIGQYVEM-UHFFFAOYSA-N
XLogP4.49
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952828
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953667
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938377
5-N-(5-chloro-2-methylphenyl)-3-N-[2-(3-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961145
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954027
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112961112
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953383
5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941693
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112956119) is 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is Clc1ccc(CCNc2cnnc(NCCc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LGDODSDIGQYVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5/c20-16-6-4-14(5-7-16)8-10-22-18-13-24-26-19(25-18)23-11-9-15-2-1-3-17(21)12-15/h1-7,12-13H,8-11H2,(H2,22,23,25,26).
What are the key properties of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 388.30 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).