6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one

C11H9N7O2S — CID 176980561

IUPAC6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2nn[nH]n2)nc(Oc2ccccc2)[nH]1
InChIInChI=1S/C11H9N7O2S/c19-9-12-10(20-7-4-2-1-3-5-7)14-11(13-9)21-6-8-15-17-18-16-8/h1-5H,6H2,(H,12,13,14,19)(H,15,16,17,18)
InChIKeyAAKZDBMRBGALGO-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.76
Rot. Bonds5

About 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one

6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one (PubChem CID 176980561) has the molecular formula C11H9N7O2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one
PubChem CID176980561
Molecular FormulaC11H9N7O2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2nn[nH]n2)nc(Oc2ccccc2)[nH]1
InChIInChI=1S/C11H9N7O2S/c19-9-12-10(20-7-4-2-1-3-5-7)14-11(13-9)21-6-8-15-17-18-16-8/h1-5H,6H2,(H,12,13,14,19)(H,15,16,17,18)
InChIKeyAAKZDBMRBGALGO-UHFFFAOYSA-N
XLogP0.76
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one (CID 176980561) is 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one is O=c1nc(SCc2nn[nH]n2)nc(Oc2ccccc2)[nH]1.
What is the InChIKey of 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one?
The InChIKey is AAKZDBMRBGALGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O2S/c19-9-12-10(20-7-4-2-1-3-5-7)14-11(13-9)21-6-8-15-17-18-16-8/h1-5H,6H2,(H,12,13,14,19)(H,15,16,17,18).
What are the key properties of 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one?
6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one has a molecular weight of 303.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxy-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 176980561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).