3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C21H28ClN5O2S — CID 35358743

IUPAC3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCCCCCCn1c(SCCN2C(=O)NC(C)(C)C2=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN5O2S/c1-4-5-6-7-12-26-17(15-8-10-16(22)11-9-15)24-25-20(26)30-14-13-27-18(28)21(2,3)23-19(27)29/h8-11H,4-7,12-14H2,1-3H3,(H,23,29)
InChIKeyNHZDDODQICQOQH-UHFFFAOYSA-N
MW450.01 g/mol
LogP4.60
Rot. Bonds10

About 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 35358743) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID35358743
Molecular FormulaC21H28ClN5O2S
Molecular Weight450.01 g/mol
Exact Mass449.17
IUPAC Name3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCCCCCCn1c(SCCN2C(=O)NC(C)(C)C2=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN5O2S/c1-4-5-6-7-12-26-17(15-8-10-16(22)11-9-15)24-25-20(26)30-14-13-27-18(28)21(2,3)23-19(27)29/h8-11H,4-7,12-14H2,1-3H3,(H,23,29)
InChIKeyNHZDDODQICQOQH-UHFFFAOYSA-N
XLogP4.60
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 35358743) is 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CCCCCCn1c(SCCN2C(=O)NC(C)(C)C2=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is NHZDDODQICQOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-4-5-6-7-12-26-17(15-8-10-16(22)11-9-15)24-25-20(26)30-14-13-27-18(28)21(2,3)23-19(27)29/h8-11H,4-7,12-14H2,1-3H3,(H,23,29).
What are the key properties of 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 450.01 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 35358743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).