17531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7.2641 7.6301 8.1301 8.9962 8.6301 4.666 5.5321 5.5321 4.666 6.3981 3.8 4.666 3.8 2.9061 2.9061 9.8622 8.1301 2 2 10.7282 8.6301 6.7966 5.9996 2.9132 2.9132 9.4637 10.2607 7.6552 7.6552 1.4643 1.4643 11.0382 11.2651 10.4182 8.0932 8.9401 9.1671 0.299 1.6651 0.799 1.299 -0.067 1.799 0.299 -0.701 -1.201 0.799 0.299 0.799 -0.701 0.8337 -1.2356 0.799 -0.933 0.3199 -0.7218 1.299 -1.799 1.274 1.274 1.4537 -1.8556 0.3241 0.3241 -0.5345 -1.3315 0.6319 -1.0338 0.7621 1.609 1.836 -2.109 -2.336 -1.489 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 11 11 11 13 14 15 18 8 12 9 13 12 13 14 15 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733002600000000000000000000000000000000000304000000000000000810000001E04080020000C08A19806B2C0820001108A02255250008200002402001A88010864C808203A80D59184218860820008C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(diethoxyphosphinothioylthio)methyl]-1,2,3-benzotriazin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(diethoxythiophosphorylthio)methyl]-1,2,3-benzotriazin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RQVGAIADHNPSME-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.03707073 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16N3O3PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.03707073 21 0 0 0 0 0 0 0 1 -1