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

C12H13Cl2N5O4S — CID 169102983

IUPAC1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid
SMILESCCC(Nc1ccc(O)cc1)(Nc1nc(Cl)nc(Cl)n1)S(=O)(=O)O
InChIInChI=1S/C12H13Cl2N5O4S/c1-2-12(24(21,22)23,18-7-3-5-8(20)6-4-7)19-11-16-9(13)15-10(14)17-11/h3-6,18,20H,2H2,1H3,(H,21,22,23)(H,15,16,17,19)
InChIKeyILPADWUMVUONMM-UHFFFAOYSA-N
MW394.24 g/mol
LogP2.36
Rot. Bonds6

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

1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid (PubChem CID 169102983) has the molecular formula C12H13Cl2N5O4S and a molecular weight of 394.24 g/mol. Its IUPAC name is 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid
PubChem CID169102983
Molecular FormulaC12H13Cl2N5O4S
Molecular Weight394.24 g/mol
Exact Mass393.01
IUPAC Name1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid
SMILESCCC(Nc1ccc(O)cc1)(Nc1nc(Cl)nc(Cl)n1)S(=O)(=O)O
InChIInChI=1S/C12H13Cl2N5O4S/c1-2-12(24(21,22)23,18-7-3-5-8(20)6-4-7)19-11-16-9(13)15-10(14)17-11/h3-6,18,20H,2H2,1H3,(H,21,22,23)(H,15,16,17,19)
InChIKeyILPADWUMVUONMM-UHFFFAOYSA-N
XLogP2.36
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid?
The IUPAC name of 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid (CID 169102983) is 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid.
What is the SMILES notation for 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid?
The canonical SMILES for 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid is CCC(Nc1ccc(O)cc1)(Nc1nc(Cl)nc(Cl)n1)S(=O)(=O)O.
What is the InChIKey of 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid?
The InChIKey is ILPADWUMVUONMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O4S/c1-2-12(24(21,22)23,18-7-3-5-8(20)6-4-7)19-11-16-9(13)15-10(14)17-11/h3-6,18,20H,2H2,1H3,(H,21,22,23)(H,15,16,17,19).
What are the key properties of 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid?
1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid has a molecular weight of 394.24 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-(4-hydroxyanilino)propane-1-sulfonic acid is sourced from PubChem (CID 169102983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).