1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one

C13H16N6O2S — CID 126515888

IUPAC1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one
SMILESCc1cccc(N2NNN(C)C2=O)c1CSc1ccn(O)n1
InChIInChI=1S/C13H16N6O2S/c1-9-4-3-5-11(19-13(20)17(2)15-16-19)10(9)8-22-12-6-7-18(21)14-12/h3-7,15-16,21H,8H2,1-2H3
InChIKeyBBOMZQJVIQNYCL-UHFFFAOYSA-N
MW320.38 g/mol
LogP1.52
Rot. Bonds4

About 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one

1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one (PubChem CID 126515888) has the molecular formula C13H16N6O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one.

Molecular Properties

Compound Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one
PubChem CID126515888
Molecular FormulaC13H16N6O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one
SMILESCc1cccc(N2NNN(C)C2=O)c1CSc1ccn(O)n1
InChIInChI=1S/C13H16N6O2S/c1-9-4-3-5-11(19-13(20)17(2)15-16-19)10(9)8-22-12-6-7-18(21)14-12/h3-7,15-16,21H,8H2,1-2H3
InChIKeyBBOMZQJVIQNYCL-UHFFFAOYSA-N
XLogP1.52
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one?
The IUPAC name of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one (CID 126515888) is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one.
What is the SMILES notation for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one?
The canonical SMILES for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one is Cc1cccc(N2NNN(C)C2=O)c1CSc1ccn(O)n1.
What is the InChIKey of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one?
The InChIKey is BBOMZQJVIQNYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2S/c1-9-4-3-5-11(19-13(20)17(2)15-16-19)10(9)8-22-12-6-7-18(21)14-12/h3-7,15-16,21H,8H2,1-2H3.
What are the key properties of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one?
1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one has a molecular weight of 320.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-methylphenyl]-4-methyltetrazolidin-5-one is sourced from PubChem (CID 126515888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).