6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C11H9N5OS — CID 147129328

IUPAC6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cn2nnc3ccccc32)[nH]c(=S)[nH]1
InChIInChI=1S/C11H9N5OS/c17-10-5-7(12-11(18)13-10)6-16-9-4-2-1-3-8(9)14-15-16/h1-5H,6H2,(H2,12,13,17,18)
InChIKeyBPXAZNHAKCOFEP-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.23
Rot. Bonds2

About 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 147129328) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID147129328
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cn2nnc3ccccc32)[nH]c(=S)[nH]1
InChIInChI=1S/C11H9N5OS/c17-10-5-7(12-11(18)13-10)6-16-9-4-2-1-3-8(9)14-15-16/h1-5H,6H2,(H2,12,13,17,18)
InChIKeyBPXAZNHAKCOFEP-UHFFFAOYSA-N
XLogP1.23
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 147129328) is 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(Cn2nnc3ccccc32)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BPXAZNHAKCOFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c17-10-5-7(12-11(18)13-10)6-16-9-4-2-1-3-8(9)14-15-16/h1-5H,6H2,(H2,12,13,17,18).
What are the key properties of 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 259.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 147129328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).