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

C19H25N5O2S — CID 78883274

IUPAC3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCCn1c(SCCCN2C(=O)NC(C)(C)C2=O)nnc1-c1cccc(C)c1
InChIInChI=1S/C19H25N5O2S/c1-5-23-15(14-9-6-8-13(2)12-14)21-22-18(23)27-11-7-10-24-16(25)19(3,4)20-17(24)26/h6,8-9,12H,5,7,10-11H2,1-4H3,(H,20,26)
InChIKeyQRRGGHMEMKRMFO-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.09
Rot. Bonds7

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

3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 78883274) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID78883274
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCCn1c(SCCCN2C(=O)NC(C)(C)C2=O)nnc1-c1cccc(C)c1
InChIInChI=1S/C19H25N5O2S/c1-5-23-15(14-9-6-8-13(2)12-14)21-22-18(23)27-11-7-10-24-16(25)19(3,4)20-17(24)26/h6,8-9,12H,5,7,10-11H2,1-4H3,(H,20,26)
InChIKeyQRRGGHMEMKRMFO-UHFFFAOYSA-N
XLogP3.09
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.09
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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Related Compounds

2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 112781971
3-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 35357214
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 78763339
3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 78853922
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 78819700
3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
CID 78778174
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 71904968

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione (CID 78883274) is 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione is CCn1c(SCCCN2C(=O)NC(C)(C)C2=O)nnc1-c1cccc(C)c1.
What is the InChIKey of 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is QRRGGHMEMKRMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-5-23-15(14-9-6-8-13(2)12-14)21-22-18(23)27-11-7-10-24-16(25)19(3,4)20-17(24)26/h6,8-9,12H,5,7,10-11H2,1-4H3,(H,20,26).
What are the key properties of 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 387.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 78883274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).