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

C18H18ClN5O — CID 112961152

IUPAC3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(Nc2cnnc(NCCc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H18ClN5O/c1-25-16-7-3-6-15(11-16)22-17-12-21-24-18(23-17)20-9-8-13-4-2-5-14(19)10-13/h2-7,10-12H,8-9H2,1H3,(H2,20,22,23,24)
InChIKeyDULXIBMAUGVRHZ-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.93
Rot. Bonds7

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

3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112961152) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112961152
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(Nc2cnnc(NCCc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H18ClN5O/c1-25-16-7-3-6-15(11-16)22-17-12-21-24-18(23-17)20-9-8-13-4-2-5-14(19)10-13/h2-7,10-12H,8-9H2,1H3,(H2,20,22,23,24)
InChIKeyDULXIBMAUGVRHZ-UHFFFAOYSA-N
XLogP3.93
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954282
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954027
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112876724
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954294
5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954312
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
5-N-(3-methoxyphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948471
5-N-(3,4-dichlorophenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954536
5-N-(5-chloro-2-methylphenyl)-3-N-[2-(3-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961145
methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112961089

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112961152) is 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1cccc(Nc2cnnc(NCCc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DULXIBMAUGVRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-25-16-7-3-6-15(11-16)22-17-12-21-24-18(23-17)20-9-8-13-4-2-5-14(19)10-13/h2-7,10-12H,8-9H2,1H3,(H2,20,22,23,24).
What are the key properties of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 355.83 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).