1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H21N3O2S — CID 78759462

IUPAC1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCCn1cnnc1SCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H21N3O2S/c1-12-5-6-13(2)14(9-12)15(20)10-22-16-18-17-11-19(16)7-4-8-21-3/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyLEAJAQCIPCLYIF-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.91
Rot. Bonds8

About 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 78759462) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID78759462
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCCn1cnnc1SCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H21N3O2S/c1-12-5-6-13(2)14(9-12)15(20)10-22-16-18-17-11-19(16)7-4-8-21-3/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyLEAJAQCIPCLYIF-UHFFFAOYSA-N
XLogP2.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78761549
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460
N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287068
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
N-[2-(4-fluorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37286588
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 87018068
N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 78759435
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759386
1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 863328
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 78759462) is 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCCn1cnnc1SCC(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LEAJAQCIPCLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-5-6-13(2)14(9-12)15(20)10-22-16-18-17-11-19(16)7-4-8-21-3/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 319.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 78759462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).