3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one

C10H12N3O4PS — CID 13746

IUPAC3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESCOP(=O)(OC)SCn1nnc2ccccc2c1=O
InChIInChI=1S/C10H12N3O4PS/c1-16-18(15,17-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
InChIKeyNYHRHBKYEVSBHJ-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.88
Rot. Bonds5

About 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one

3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one (PubChem CID 13746) has the molecular formula C10H12N3O4PS and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one
PubChem CID13746
Molecular FormulaC10H12N3O4PS
Molecular Weight301.26 g/mol
Exact Mass301.03
IUPAC Name3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESCOP(=O)(OC)SCn1nnc2ccccc2c1=O
InChIInChI=1S/C10H12N3O4PS/c1-16-18(15,17-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
InChIKeyNYHRHBKYEVSBHJ-UHFFFAOYSA-N
XLogP1.88
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one (CID 13746) is 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one is COP(=O)(OC)SCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is NYHRHBKYEVSBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3O4PS/c1-16-18(15,17-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3.
What are the key properties of 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 301.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 13746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).