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

C18H17Cl2N5O — CID 112961236

IUPAC3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H17Cl2N5O/c1-26-15-6-4-14(5-7-15)23-17-11-22-25-18(24-17)21-9-8-12-2-3-13(19)10-16(12)20/h2-7,10-11H,8-9H2,1H3,(H2,21,23,24,25)
InChIKeyLEJDCXNVHWOZTM-UHFFFAOYSA-N
MW390.27 g/mol
LogP4.59
Rot. Bonds7

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

3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112961236) has the molecular formula C18H17Cl2N5O and a molecular weight of 390.27 g/mol. Its IUPAC name is 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112961236
Molecular FormulaC18H17Cl2N5O
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC Name3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H17Cl2N5O/c1-26-15-6-4-14(5-7-15)23-17-11-22-25-18(24-17)21-9-8-12-2-3-13(19)10-16(12)20/h2-7,10-11H,8-9H2,1H3,(H2,21,23,24,25)
InChIKeyLEJDCXNVHWOZTM-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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Related Compounds

5-N-[2-(2,4-dichlorophenyl)ethyl]-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961212
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112961243
3-N-(4-chlorophenyl)-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961209
5-N-(3,4-dichlorophenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954536
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961152
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270
3-N-tert-butyl-5-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112959021
5-N-(3,4-dimethoxyphenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953587
5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954282
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
5-N-(2,4-dichlorophenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953615

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112961236) is 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(NCCc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LEJDCXNVHWOZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O/c1-26-15-6-4-14(5-7-15)23-17-11-22-25-18(24-17)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 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-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 3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).