[5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate

C30H33N3O4S — CID 58580125

IUPAC[5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OC(=O)C(C)(C)C)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C30H33N3O4S/c1-8-18-16-21(24(37-27(35)30(5,6)7)17-23(18)36-26(34)29(2,3)4)25-31-32-28(38)33(25)22-15-11-13-19-12-9-10-14-20(19)22/h9-17H,8H2,1-7H3,(H,32,38)
InChIKeyRWGXJFRSKNGJPF-UHFFFAOYSA-N
MW531.68 g/mol
LogP7.22
Rot. Bonds5

About [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate

[5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate (PubChem CID 58580125) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate
PubChem CID58580125
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OC(=O)C(C)(C)C)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C30H33N3O4S/c1-8-18-16-21(24(37-27(35)30(5,6)7)17-23(18)36-26(34)29(2,3)4)25-31-32-28(38)33(25)22-15-11-13-19-12-9-10-14-20(19)22/h9-17H,8H2,1-7H3,(H,32,38)
InChIKeyRWGXJFRSKNGJPF-UHFFFAOYSA-N
XLogP7.22
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate (CID 58580125) is [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate is CCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OC(=O)C(C)(C)C)cc1OC(=O)C(C)(C)C.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is RWGXJFRSKNGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-8-18-16-21(24(37-27(35)30(5,6)7)17-23(18)36-26(34)29(2,3)4)25-31-32-28(38)33(25)22-15-11-13-19-12-9-10-14-20(19)22/h9-17H,8H2,1-7H3,(H,32,38).
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate?
[5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 531.68 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-2-ethyl-4-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58580125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).