3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol

C17H16N2OS — CID 167225778

IUPAC3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol
SMILESCn1cc(-c2cc(S)ccc2OCc2ccccc2)cn1
InChIInChI=1S/C17H16N2OS/c1-19-11-14(10-18-19)16-9-15(21)7-8-17(16)20-12-13-5-3-2-4-6-13/h2-11,21H,12H2,1H3
InChIKeyFMWCZTJOFALCLN-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.95
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol

3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol (PubChem CID 167225778) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol
PubChem CID167225778
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol
SMILESCn1cc(-c2cc(S)ccc2OCc2ccccc2)cn1
InChIInChI=1S/C17H16N2OS/c1-19-11-14(10-18-19)16-9-15(21)7-8-17(16)20-12-13-5-3-2-4-6-13/h2-11,21H,12H2,1H3
InChIKeyFMWCZTJOFALCLN-UHFFFAOYSA-N
XLogP3.95
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol (CID 167225778) is 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol is Cn1cc(-c2cc(S)ccc2OCc2ccccc2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol?
The InChIKey is FMWCZTJOFALCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-19-11-14(10-18-19)16-9-15(21)7-8-17(16)20-12-13-5-3-2-4-6-13/h2-11,21H,12H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol?
3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol has a molecular weight of 296.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol is sourced from PubChem (CID 167225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).