3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid

C12H13Cl2N5O4S — CID 175464242

IUPAC3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)N(c1ccc(O)cc1)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C12H13Cl2N5O4S/c13-10-16-11(14)18-12(17-10)19(7-1-3-8(20)4-2-7)9(15)5-6-24(21,22)23/h1-4,9,20H,5-6,15H2,(H,21,22,23)
InChIKeyWJZBOSKLIWZCMT-UHFFFAOYSA-N
MW394.24 g/mol
LogP1.58
Rot. Bonds6

About 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid

3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid (PubChem CID 175464242) has the molecular formula C12H13Cl2N5O4S and a molecular weight of 394.24 g/mol. Its IUPAC name is 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid
PubChem CID175464242
Molecular FormulaC12H13Cl2N5O4S
Molecular Weight394.24 g/mol
Exact Mass393.01
IUPAC Name3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)N(c1ccc(O)cc1)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C12H13Cl2N5O4S/c13-10-16-11(14)18-12(17-10)19(7-1-3-8(20)4-2-7)9(15)5-6-24(21,22)23/h1-4,9,20H,5-6,15H2,(H,21,22,23)
InChIKeyWJZBOSKLIWZCMT-UHFFFAOYSA-N
XLogP1.58
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid?
The IUPAC name of 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid (CID 175464242) is 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid is NC(CCS(=O)(=O)O)N(c1ccc(O)cc1)c1nc(Cl)nc(Cl)n1.
What is the InChIKey of 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid?
The InChIKey is WJZBOSKLIWZCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O4S/c13-10-16-11(14)18-12(17-10)19(7-1-3-8(20)4-2-7)9(15)5-6-24(21,22)23/h1-4,9,20H,5-6,15H2,(H,21,22,23).
What are the key properties of 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid?
3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid has a molecular weight of 394.24 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(N-(4,6-dichloro-1,3,5-triazin-2-yl)-4-hydroxyanilino)propane-1-sulfonic acid is sourced from PubChem (CID 175464242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).