N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide

C19H16N5O5S2+ — CID 123955658

IUPACN-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide
SMILESC=[N+]1CNN=C1Sc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2c1O
InChIInChI=1S/C19H15N5O5S2/c1-23-11-20-21-19(23)30-17-10-16(14-4-2-3-5-15(14)18(17)25)22-31(28,29)13-8-6-12(7-9-13)24(26)27/h2-10,20,22H,1,11H2/p+1
InChIKeyLJHAEDMCLANFHK-UHFFFAOYSA-O
MW458.50 g/mol
LogP2.89
Rot. Bonds5

About N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide

N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide (PubChem CID 123955658) has the molecular formula C19H16N5O5S2+ and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide
PubChem CID123955658
Molecular FormulaC19H16N5O5S2+
Molecular Weight458.50 g/mol
Exact Mass458.06
IUPAC NameN-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide
SMILESC=[N+]1CNN=C1Sc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2c1O
InChIInChI=1S/C19H15N5O5S2/c1-23-11-20-21-19(23)30-17-10-16(14-4-2-3-5-15(14)18(17)25)22-31(28,29)13-8-6-12(7-9-13)24(26)27/h2-10,20,22H,1,11H2/p+1
InChIKeyLJHAEDMCLANFHK-UHFFFAOYSA-O
XLogP2.89
TPSA136.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide (CID 123955658) is N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide is C=[N+]1CNN=C1Sc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2c1O.
What is the InChIKey of N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide?
The InChIKey is LJHAEDMCLANFHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N5O5S2/c1-23-11-20-21-19(23)30-17-10-16(14-4-2-3-5-15(14)18(17)25)22-31(28,29)13-8-6-12(7-9-13)24(26)27/h2-10,20,22H,1,11H2/p+1.
What are the key properties of N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide?
N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide has a molecular weight of 458.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[(4-methylidene-1,5-dihydro-1,2,4-triazol-4-ium-3-yl)sulfanyl]naphthalen-1-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 123955658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).