4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C20H23N3O3S — CID 60604227

IUPAC4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2cccc(OCc3ccccc3)c2)n[nH]c1=O
InChIInChI=1S/C20H23N3O3S/c1-25-12-6-11-23-19(24)21-22-20(23)27-15-17-9-5-10-18(13-17)26-14-16-7-3-2-4-8-16/h2-5,7-10,13H,6,11-12,14-15H2,1H3,(H,21,24)
InChIKeyGLYKSDJKPPZXQW-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.48
Rot. Bonds10

About 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 60604227) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID60604227
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2cccc(OCc3ccccc3)c2)n[nH]c1=O
InChIInChI=1S/C20H23N3O3S/c1-25-12-6-11-23-19(24)21-22-20(23)27-15-17-9-5-10-18(13-17)26-14-16-7-3-2-4-8-16/h2-5,7-10,13H,6,11-12,14-15H2,1H3,(H,21,24)
InChIKeyGLYKSDJKPPZXQW-UHFFFAOYSA-N
XLogP3.48
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 30350063
3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 39066618
3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 41486956
3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 60603758
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 47060432
4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60540918
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 71972691
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
4-(2-methoxyethyl)-1-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26356168
4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 36776622
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 60604227) is 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is COCCCn1c(SCc2cccc(OCc3ccccc3)c2)n[nH]c1=O.
What is the InChIKey of 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GLYKSDJKPPZXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-25-12-6-11-23-19(24)21-22-20(23)27-15-17-9-5-10-18(13-17)26-14-16-7-3-2-4-8-16/h2-5,7-10,13H,6,11-12,14-15H2,1H3,(H,21,24).
What are the key properties of 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 385.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60604227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).