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

C25H21N5O3S — CID 71574682

IUPAC3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
SMILESCOc1ccc(-n2c(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)n[nH]c2=S)cc1
InChIInChI=1S/C25H21N5O3S/c1-33-20-14-12-19(13-15-20)30-21(27-28-24(30)34)16-29-22(31)25(26-23(29)32,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,32)(H,28,34)
InChIKeyQZDCEKGLHYNTLH-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.93
Rot. Bonds6

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

3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (PubChem CID 71574682) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
PubChem CID71574682
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
SMILESCOc1ccc(-n2c(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)n[nH]c2=S)cc1
InChIInChI=1S/C25H21N5O3S/c1-33-20-14-12-19(13-15-20)30-21(27-28-24(30)34)16-29-22(31)25(26-23(29)32,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,32)(H,28,34)
InChIKeyQZDCEKGLHYNTLH-UHFFFAOYSA-N
XLogP3.93
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione (CID 71574682) is 3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is COc1ccc(-n2c(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)n[nH]c2=S)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?
The InChIKey is QZDCEKGLHYNTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-33-20-14-12-19(13-15-20)30-21(27-28-24(30)34)16-29-22(31)25(26-23(29)32,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,32)(H,28,34).
What are the key properties of 3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione?
3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione has a molecular weight of 471.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione is sourced from PubChem (CID 71574682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).