2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol

C17H15N3O3S — CID 58066614

IUPAC2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(C)c3c(c2)OCO3)cc1S
InChIInChI=1S/C17H15N3O3S/c1-9-5-11(6-13-17(9)23-8-22-13)16-15(18-20-19-16)10-3-4-12(21-2)14(24)7-10/h3-7,24H,8H2,1-2H3,(H,18,19,20)
InChIKeySMLJGUNBEWVGSJ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.47
Rot. Bonds3

About 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol

2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol (PubChem CID 58066614) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol.

Molecular Properties

Compound Name2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol
PubChem CID58066614
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(C)c3c(c2)OCO3)cc1S
InChIInChI=1S/C17H15N3O3S/c1-9-5-11(6-13-17(9)23-8-22-13)16-15(18-20-19-16)10-3-4-12(21-2)14(24)7-10/h3-7,24H,8H2,1-2H3,(H,18,19,20)
InChIKeySMLJGUNBEWVGSJ-UHFFFAOYSA-N
XLogP3.47
TPSA69.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-3-yl]benzenethiol
CID 90824771
[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 66678658
4-(6-methoxy-3-pyridinyl)-3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazole
CID 58177942
2-[6,7-bis(4-methoxy-3-methylphenyl)-1,3-benzodioxol-4-yl]ethanol
CID 57197865
5-methoxy-2-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]aniline
CID 58178009
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)pyridazin-4-yl]phenol
CID 172676318
4-(4-ethylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-2H-triazole
CID 58066567
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
5-[3-(7-methyl-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylaniline
CID 58178243
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
CID 23296085

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol?
The IUPAC name of 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol (CID 58066614) is 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol.
What is the SMILES notation for 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol?
The canonical SMILES for 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol is COc1ccc(-c2n[nH]nc2-c2cc(C)c3c(c2)OCO3)cc1S.
What is the InChIKey of 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol?
The InChIKey is SMLJGUNBEWVGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-9-5-11(6-13-17(9)23-8-22-13)16-15(18-20-19-16)10-3-4-12(21-2)14(24)7-10/h3-7,24H,8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol?
2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol has a molecular weight of 341.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-(7-methyl-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]benzenethiol is sourced from PubChem (CID 58066614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).