6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate

C11H13Cl2N5O4S — CID 45039646

IUPAC6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-hydroxyethanesulfonic acid
SMILESC1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N.C(CS(=O)(=O)O)O
InChIInChI=1S/C9H7Cl2N5.C2H6O4S/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;3-1-2-7(4,5)6/h1-3H,(H4,12,13,14,16);3H,1-2H2,(H,4,5,6)
InChIKeyCJIDZLNMKONKAD-UHFFFAOYSA-N
MW382.20 g/mol
LogP—
Rot. Bonds3

About 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate

6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate (PubChem CID 45039646) has the molecular formula C11H13Cl2N5O4S and a molecular weight of 382.20 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate
PubChem CID45039646
Molecular FormulaC11H13Cl2N5O4S
Molecular Weight382.20 g/mol
Exact Mass381.01
IUPAC Name6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-hydroxyethanesulfonic acid
SMILESC1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N.C(CS(=O)(=O)O)O
InChIInChI=1S/C9H7Cl2N5.C2H6O4S/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;3-1-2-7(4,5)6/h1-3H,(H4,12,13,14,16);3H,1-2H2,(H,4,5,6)
InChIKeyCJIDZLNMKONKAD-UHFFFAOYSA-N
XLogP—
TPSA174.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity359

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate?
The IUPAC name of 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate (CID 45039646) is 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate?
The canonical SMILES for 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate is C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N.C(CS(=O)(=O)O)O.
What is the InChIKey of 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate?
The InChIKey is CJIDZLNMKONKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5.C2H6O4S/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;3-1-2-7(4,5)6/h1-3H,(H4,12,13,14,16);3H,1-2H2,(H,4,5,6).
What are the key properties of 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate?
6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate has a molecular weight of 382.20 g/mol, XLogP of not available, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine isethionate is sourced from PubChem (CID 45039646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).