3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione

C20H19N5O2S — CID 71574679

IUPAC3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione
SMILESCCn1c(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n[nH]c1=S
InChIInChI=1S/C20H19N5O2S/c1-2-24-16(22-23-19(24)28)13-25-17(26)20(21-18(25)27,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,21,27)(H,23,28)
InChIKeyWOKYABKHURCERI-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.96
Rot. Bonds5

About 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione

3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione (PubChem CID 71574679) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione
PubChem CID71574679
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione
SMILESCCn1c(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n[nH]c1=S
InChIInChI=1S/C20H19N5O2S/c1-2-24-16(22-23-19(24)28)13-25-17(26)20(21-18(25)27,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,21,27)(H,23,28)
InChIKeyWOKYABKHURCERI-UHFFFAOYSA-N
XLogP2.96
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione?
The IUPAC name of 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione (CID 71574679) is 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione is CCn1c(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n[nH]c1=S.
What is the InChIKey of 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione?
The InChIKey is WOKYABKHURCERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-2-24-16(22-23-19(24)28)13-25-17(26)20(21-18(25)27,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,21,27)(H,23,28).
What are the key properties of 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione?
3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione has a molecular weight of 393.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5,5-diphenylimidazolidine-2,4-dione is sourced from PubChem (CID 71574679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).