(NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide

C21H18N4O3S2 — CID 6219016

IUPAC(NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H18N4O3S2/c1-12-8-13(2)20(14(3)9-12)30(27,28)25-17-10-18(29-21-22-11-23-24-21)19(26)16-7-5-4-6-15(16)17/h4-11H,1-3H3,(H,22,23,24)/b25-17-
InChIKeyZTQLHGRSHMZCRJ-UQQQWYQISA-N
MW438.53 g/mol
LogP3.78
Rot. Bonds4

About (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide

(NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide (PubChem CID 6219016) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
PubChem CID6219016
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name(NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H18N4O3S2/c1-12-8-13(2)20(14(3)9-12)30(27,28)25-17-10-18(29-21-22-11-23-24-21)19(26)16-7-5-4-6-15(16)17/h4-11H,1-3H3,(H,22,23,24)/b25-17-
InChIKeyZTQLHGRSHMZCRJ-UQQQWYQISA-N
XLogP3.78
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide (CID 6219016) is (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)c(C)c1.
What is the InChIKey of (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is ZTQLHGRSHMZCRJ-UQQQWYQISA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-12-8-13(2)20(14(3)9-12)30(27,28)25-17-10-18(29-21-22-11-23-24-21)19(26)16-7-5-4-6-15(16)17/h4-11H,1-3H3,(H,22,23,24)/b25-17-.
What are the key properties of (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide?
(NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 438.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 6219016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).