naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one

C19H17N3O4S2 — CID 170859379

IUPACnaphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1cccs1.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C9H9N3OS/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;13-8(9-2-1-5-14-9)3-4-12-7-10-6-11-12/h1-7H,(H,11,12,13);1-2,5-7H,3-4H2
InChIKeyDJKPUPFSDBTLKS-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.70
Rot. Bonds5

About naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one

naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 170859379) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Namenaphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID170859379
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Namenaphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1cccs1.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C9H9N3OS/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;13-8(9-2-1-5-14-9)3-4-12-7-10-6-11-12/h1-7H,(H,11,12,13);1-2,5-7H,3-4H2
InChIKeyDJKPUPFSDBTLKS-UHFFFAOYSA-N
XLogP3.70
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 12960128
naphthalene-1-sulfonic acid
CID 158712346
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
N-(2-sulfamoylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 61130907
CID 87599032
CID 87599032
3-(tetrazol-2-yl)-1-thiophen-2-ylpropan-1-one
CID 170859372
naphthalene-1-sulfonic acid;2H-triazole
CID 122441144
naphthalene-1-sulfonic acid;phosphoric acid
CID 157288901
1H-imidazole;naphthalene-1-sulfonic acid
CID 122441142

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 170859379) is naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)c1cccs1.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is DJKPUPFSDBTLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.C9H9N3OS/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;13-8(9-2-1-5-14-9)3-4-12-7-10-6-11-12/h1-7H,(H,11,12,13);1-2,5-7H,3-4H2.
What are the key properties of naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 415.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-sulfonic acid;1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 170859379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).