[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium

C20H18N5O4S2+ — CID 143906897

IUPAC[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium
SMILESCc1ccc([N+](C)=O)cc1S(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12
InChIInChI=1S/C20H17N5O4S2/c1-12-7-8-13(25(2)27)9-18(12)31(28,29)24-16-10-17(30-20-21-11-22-23-20)19(26)15-6-4-3-5-14(15)16/h3-11,24H,1-2H3,(H-,21,22,23,26)/p+1
InChIKeyKDNIQDPWCKITFZ-UHFFFAOYSA-O
MW456.53 g/mol
LogP3.96
Rot. Bonds6

About [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium

[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium (PubChem CID 143906897) has the molecular formula C20H18N5O4S2+ and a molecular weight of 456.53 g/mol. Its IUPAC name is [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium
PubChem CID143906897
Molecular FormulaC20H18N5O4S2+
Molecular Weight456.53 g/mol
Exact Mass456.08
IUPAC Name[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium
SMILESCc1ccc([N+](C)=O)cc1S(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12
InChIInChI=1S/C20H17N5O4S2/c1-12-7-8-13(25(2)27)9-18(12)31(28,29)24-16-10-17(30-20-21-11-22-23-20)19(26)15-6-4-3-5-14(15)16/h3-11,24H,1-2H3,(H-,21,22,23,26)/p+1
InChIKeyKDNIQDPWCKITFZ-UHFFFAOYSA-O
XLogP3.96
TPSA128.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium?
The IUPAC name of [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium (CID 143906897) is [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium.
What is the SMILES notation for [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium?
The canonical SMILES for [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium is Cc1ccc([N+](C)=O)cc1S(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12.
What is the InChIKey of [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium?
The InChIKey is KDNIQDPWCKITFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N5O4S2/c1-12-7-8-13(25(2)27)9-18(12)31(28,29)24-16-10-17(30-20-21-11-22-23-20)19(26)15-6-4-3-5-14(15)16/h3-11,24H,1-2H3,(H-,21,22,23,26)/p+1.
What are the key properties of [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium?
[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium has a molecular weight of 456.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium is sourced from PubChem (CID 143906897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).