3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine

C17H14ClN5O2 — CID 112965970

IUPAC3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
SMILESClc1cccc(Nc2nncc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C17H14ClN5O2/c18-11-2-1-3-12(8-11)21-17-22-16(10-19-23-17)20-13-4-5-14-15(9-13)25-7-6-24-14/h1-5,8-10H,6-7H2,(H2,20,21,22,23)
InChIKeyZZUIIYAZZMJLMC-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.78
Rot. Bonds4

About 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine

3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965970) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112965970
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
SMILESClc1cccc(Nc2nncc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C17H14ClN5O2/c18-11-2-1-3-12(8-11)21-17-22-16(10-19-23-17)20-13-4-5-14-15(9-13)25-7-6-24-14/h1-5,8-10H,6-7H2,(H2,20,21,22,23)
InChIKeyZZUIIYAZZMJLMC-UHFFFAOYSA-N
XLogP3.78
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112961096
5-N-(2,5-dichlorophenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112969315
5-N-(5-chloro-2-methylphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966298
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963788
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967365
5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966913
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965507
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938858

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine (CID 112965970) is 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine is Clc1cccc(Nc2nncc(Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ZZUIIYAZZMJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c18-11-2-1-3-12(8-11)21-17-22-16(10-19-23-17)20-13-4-5-14-15(9-13)25-7-6-24-14/h1-5,8-10H,6-7H2,(H2,20,21,22,23).
What are the key properties of 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine?
3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 355.79 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).