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

C18H17Cl2N5O — CID 112961212

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H17Cl2N5O/c1-26-15-6-4-14(5-7-15)23-18-24-17(11-22-25-18)21-9-8-12-2-3-13(19)10-16(12)20/h2-7,10-11H,8-9H2,1H3,(H2,21,23,24,25)
InChIKeyREGXLWDMSSXAOH-UHFFFAOYSA-N
MW390.27 g/mol
LogP4.59
Rot. Bonds7

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

5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112961212) has the molecular formula C18H17Cl2N5O and a molecular weight of 390.27 g/mol. Its IUPAC name is 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112961212
Molecular FormulaC18H17Cl2N5O
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC Name5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H17Cl2N5O/c1-26-15-6-4-14(5-7-15)23-18-24-17(11-22-25-18)21-9-8-12-2-3-13(19)10-16(12)20/h2-7,10-11H,8-9H2,1H3,(H2,21,23,24,25)
InChIKeyREGXLWDMSSXAOH-UHFFFAOYSA-N
XLogP4.59
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112961212) is 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is REGXLWDMSSXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O/c1-26-15-6-4-14(5-7-15)23-18-24-17(11-22-25-18)21-9-8-12-2-3-13(19)10-16(12)20/h2-7,10-11H,8-9H2,1H3,(H2,21,23,24,25).
What are the key properties of 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 390.27 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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