2H-triazol-4-yl naphthalene-1-sulfonate

C12H9N3O3S — CID 174788128

IUPAC2H-triazol-4-yl naphthalene-1-sulfonate
SMILESO=S(=O)(Oc1cn[nH]n1)c1cccc2ccccc12
InChIInChI=1S/C12H9N3O3S/c16-19(17,18-12-8-13-15-14-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,13,14,15)
InChIKeyUJYDRUAHENDNTK-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.73
Rot. Bonds3

About 2H-triazol-4-yl naphthalene-1-sulfonate

2H-triazol-4-yl naphthalene-1-sulfonate (PubChem CID 174788128) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2H-triazol-4-yl naphthalene-1-sulfonate.

Molecular Properties

Compound Name2H-triazol-4-yl naphthalene-1-sulfonate
PubChem CID174788128
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name2H-triazol-4-yl naphthalene-1-sulfonate
SMILESO=S(=O)(Oc1cn[nH]n1)c1cccc2ccccc12
InChIInChI=1S/C12H9N3O3S/c16-19(17,18-12-8-13-15-14-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,13,14,15)
InChIKeyUJYDRUAHENDNTK-UHFFFAOYSA-N
XLogP1.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
1,3,5-triazin-2-yl naphthalene-1-sulfonate
CID 175295881
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
tert-butyl naphthalene-1-sulfonate
CID 22062611
CID 175921025
CID 175921025
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
naphthalene-1-sulfonic acid;2H-triazole
CID 122441144
[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] naphthalene-1-sulfonate
CID 19763288
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
sodium;tert-butyl naphthalene-1-sulfonate;hydride
CID 173385942

Frequently Asked Questions

What is the IUPAC name of 2H-triazol-4-yl naphthalene-1-sulfonate?
The IUPAC name of 2H-triazol-4-yl naphthalene-1-sulfonate (CID 174788128) is 2H-triazol-4-yl naphthalene-1-sulfonate.
What is the SMILES notation for 2H-triazol-4-yl naphthalene-1-sulfonate?
The canonical SMILES for 2H-triazol-4-yl naphthalene-1-sulfonate is O=S(=O)(Oc1cn[nH]n1)c1cccc2ccccc12.
What is the InChIKey of 2H-triazol-4-yl naphthalene-1-sulfonate?
The InChIKey is UJYDRUAHENDNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-19(17,18-12-8-13-15-14-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,13,14,15).
What are the key properties of 2H-triazol-4-yl naphthalene-1-sulfonate?
2H-triazol-4-yl naphthalene-1-sulfonate has a molecular weight of 275.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-yl naphthalene-1-sulfonate is sourced from PubChem (CID 174788128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).