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

C19H20ClN5O — CID 112954282

IUPAC5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(CCNc2nncc(Nc3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C19H20ClN5O/c1-13-6-7-15(11-17(13)20)23-18-12-22-25-19(24-18)21-9-8-14-4-3-5-16(10-14)26-2/h3-7,10-12H,8-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyNQDIABWPFMIYKE-UHFFFAOYSA-N
MW369.86 g/mol
LogP4.24
Rot. Bonds7

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

5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112954282) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112954282
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(CCNc2nncc(Nc3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C19H20ClN5O/c1-13-6-7-15(11-17(13)20)23-18-12-22-25-19(24-18)21-9-8-14-4-3-5-16(10-14)26-2/h3-7,10-12H,8-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyNQDIABWPFMIYKE-UHFFFAOYSA-N
XLogP4.24
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961152
5-N-(3,4-dichlorophenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954536
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
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954271
5-N-(2,6-diethylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954270
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954163
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939915
3-N-[(2-chlorophenyl)methyl]-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112950336
5-N-(2-tert-butylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954272

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112954282) is 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1cccc(CCNc2nncc(Nc3ccc(C)c(Cl)c3)n2)c1.
What is the InChIKey of 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is NQDIABWPFMIYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-13-6-7-15(11-17(13)20)23-18-12-22-25-19(24-18)21-9-8-14-4-3-5-16(10-14)26-2/h3-7,10-12H,8-9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 369.86 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).