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

C12H16N3O3PS2 — CID 17531

IUPAC3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESCCOP(=S)(OCC)SCn1nnc2ccccc2c1=O
InChIInChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
InChIKeyRQVGAIADHNPSME-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.78
Rot. Bonds7

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

3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one (PubChem CID 17531) has the molecular formula C12H16N3O3PS2 and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
PubChem CID17531
Molecular FormulaC12H16N3O3PS2
Molecular Weight345.39 g/mol
Exact Mass345.04
IUPAC Name3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESCCOP(=S)(OCC)SCn1nnc2ccccc2c1=O
InChIInChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
InChIKeyRQVGAIADHNPSME-UHFFFAOYSA-N
XLogP2.78
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Azinphos-Methyl
CID 2268
Azinphosmethyl oxon
CID 13746
3-Chloromethyl-1,2,3-benzotriaz-4-one
CID 90462
3-Methylbenzotriazin-4-one
CID 73023
3-Benzyl-1,2,3-benzotriazin-4(3H)-one
CID 610564
3-(Hydroxymethyl)-1,2,3-benzotriazin-4(3H)-one
CID 90461
3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one
CID 4293995
3-(2-hydroxyethyl)-1,2,3-benzotriazin-4(3H)-one
CID 3780028
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-Isopropyl-1,2,3-benzotriazin-4(3H)-one
CID 589606
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl acetate
CID 646634
3-Propyl-1,2,3-benzotriazin-4(3H)-one
CID 902501

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one (CID 17531) is 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one is CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is RQVGAIADHNPSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 345.39 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 17531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).