4-[methoxy(phenylsulfanyl)methyl]-2H-triazole

C10H11N3OS — CID 11665729

IUPAC4-[methoxy(phenylsulfanyl)methyl]-2H-triazole
SMILESCOC(Sc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C10H11N3OS/c1-14-10(9-7-11-13-12-9)15-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12,13)
InChIKeyBILPCGHUDUDXNL-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.24
Rot. Bonds4

About 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole

4-[methoxy(phenylsulfanyl)methyl]-2H-triazole (PubChem CID 11665729) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole.

Molecular Properties

Compound Name4-[methoxy(phenylsulfanyl)methyl]-2H-triazole
PubChem CID11665729
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name4-[methoxy(phenylsulfanyl)methyl]-2H-triazole
SMILESCOC(Sc1ccccc1)c1cn[nH]n1
InChIInChI=1S/C10H11N3OS/c1-14-10(9-7-11-13-12-9)15-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12,13)
InChIKeyBILPCGHUDUDXNL-UHFFFAOYSA-N
XLogP2.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethoxymethylsulfanylbenzene;ethane
CID 90710685
4-phenylsulfanyl-2H-triazole
CID 10012465
4-phenylsulfanyl-2H-triazole;silver
CID 87874372
N-ethyl-N-[2-(2H-triazol-4-yl)propyl]aniline
CID 54010973
(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
4-bromo-5-[(2R)-2-methoxy-2-phenylethyl]-1H-pyrazole
CID 155213840
4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole
CID 174968100
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971

Frequently Asked Questions

What is the IUPAC name of 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole?
The IUPAC name of 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole (CID 11665729) is 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole.
What is the SMILES notation for 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole?
The canonical SMILES for 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole is COC(Sc1ccccc1)c1cn[nH]n1.
What is the InChIKey of 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole?
The InChIKey is BILPCGHUDUDXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-14-10(9-7-11-13-12-9)15-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12,13).
What are the key properties of 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole?
4-[methoxy(phenylsulfanyl)methyl]-2H-triazole has a molecular weight of 221.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy(phenylsulfanyl)methyl]-2H-triazole is sourced from PubChem (CID 11665729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).