1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C13H13N3O4S — CID 126610608

IUPAC1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCOc1cc(-c2nc(SCC(C)=O)n[nH]2)cc2c1OCO2
InChIInChI=1S/C13H13N3O4S/c1-7(17)5-21-13-14-12(15-16-13)8-3-9(18-2)11-10(4-8)19-6-20-11/h3-4H,5-6H2,1-2H3,(H,14,15,16)
InChIKeySZBKRCFQNBDMTO-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.89
Rot. Bonds5

About 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610608) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610608
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCOc1cc(-c2nc(SCC(C)=O)n[nH]2)cc2c1OCO2
InChIInChI=1S/C13H13N3O4S/c1-7(17)5-21-13-14-12(15-16-13)8-3-9(18-2)11-10(4-8)19-6-20-11/h3-4H,5-6H2,1-2H3,(H,14,15,16)
InChIKeySZBKRCFQNBDMTO-UHFFFAOYSA-N
XLogP1.89
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Related Compounds

1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
1-[[5-(3-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610604
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
1-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610658
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
1-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 123215802
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
CID 144951775
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 155797665
2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516683

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610608) is 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is COc1cc(-c2nc(SCC(C)=O)n[nH]2)cc2c1OCO2.
What is the InChIKey of 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is SZBKRCFQNBDMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7(17)5-21-13-14-12(15-16-13)8-3-9(18-2)11-10(4-8)19-6-20-11/h3-4H,5-6H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 307.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).