2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid

C13H10N4O3S — CID 88646684

IUPAC2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(Nc2ncncn2)ccc2ccccc12
InChIInChI=1S/C13H10N4O3S/c18-21(19,20)12-10-4-2-1-3-9(10)5-6-11(12)17-13-15-7-14-8-16-13/h1-8H,(H,18,19,20)(H,14,15,16,17)
InChIKeyUTLAKUCLZUMVPY-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.02
Rot. Bonds3

About 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid

2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid (PubChem CID 88646684) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid
PubChem CID88646684
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Name2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(Nc2ncncn2)ccc2ccccc12
InChIInChI=1S/C13H10N4O3S/c18-21(19,20)12-10-4-2-1-3-9(10)5-6-11(12)17-13-15-7-14-8-16-13/h1-8H,(H,18,19,20)(H,14,15,16,17)
InChIKeyUTLAKUCLZUMVPY-UHFFFAOYSA-N
XLogP2.02
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid (CID 88646684) is 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid is O=S(=O)(O)c1c(Nc2ncncn2)ccc2ccccc12.
What is the InChIKey of 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid?
The InChIKey is UTLAKUCLZUMVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-21(19,20)12-10-4-2-1-3-9(10)5-6-11(12)17-13-15-7-14-8-16-13/h1-8H,(H,18,19,20)(H,14,15,16,17).
What are the key properties of 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid?
2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid has a molecular weight of 302.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-triazin-2-ylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 88646684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).