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

C19H20ClN5O2 — CID 112956165

IUPAC5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C19H20ClN5O2/c1-26-16-8-7-15(11-17(16)27-2)23-19-24-18(12-22-25-19)21-10-9-13-3-5-14(20)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23,24,25)
InChIKeyCQWPAICMPWGHAQ-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.94
Rot. Bonds8

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

5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112956165) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112956165
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C19H20ClN5O2/c1-26-16-8-7-15(11-17(16)27-2)23-19-24-18(12-22-25-19)21-10-9-13-3-5-14(20)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23,24,25)
InChIKeyCQWPAICMPWGHAQ-UHFFFAOYSA-N
XLogP3.94
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717
5-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943058
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112956177
3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956342
3-N-(2,5-dichlorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954429
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340
3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954384
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-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956178
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940509
5-N-(3,4-dichlorophenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954536

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112956165) is 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2nncc(NCCc3ccc(Cl)cc3)n2)cc1OC.
What is the InChIKey of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CQWPAICMPWGHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-26-16-8-7-15(11-17(16)27-2)23-19-24-18(12-22-25-19)21-10-9-13-3-5-14(20)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 385.86 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).