1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid

C13H10N4O4S — CID 88597412

IUPAC1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1c(Nc2ccnnn2)cc2ccccc2c1O
InChIInChI=1S/C13H10N4O4S/c18-12-9-4-2-1-3-8(9)7-10(13(12)22(19,20)21)15-11-5-6-14-17-16-11/h1-7,18H,(H,14,15,16)(H,19,20,21)
InChIKeyIJKDKUGMPMAAMB-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.72
Rot. Bonds3

About 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid

1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid (PubChem CID 88597412) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid
PubChem CID88597412
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1c(Nc2ccnnn2)cc2ccccc2c1O
InChIInChI=1S/C13H10N4O4S/c18-12-9-4-2-1-3-8(9)7-10(13(12)22(19,20)21)15-11-5-6-14-17-16-11/h1-7,18H,(H,14,15,16)(H,19,20,21)
InChIKeyIJKDKUGMPMAAMB-UHFFFAOYSA-N
XLogP1.72
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid?
The IUPAC name of 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid (CID 88597412) is 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid?
The canonical SMILES for 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid is O=S(=O)(O)c1c(Nc2ccnnn2)cc2ccccc2c1O.
What is the InChIKey of 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid?
The InChIKey is IJKDKUGMPMAAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c18-12-9-4-2-1-3-8(9)7-10(13(12)22(19,20)21)15-11-5-6-14-17-16-11/h1-7,18H,(H,14,15,16)(H,19,20,21).
What are the key properties of 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid?
1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid has a molecular weight of 318.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(triazin-4-ylamino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 88597412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).