5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C23H21Cl2F3N8O4S — CID 142564075

IUPAC5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(N3CCS(=O)(=O)CC3)n(-c3ncccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N8O4S/c24-15-5-3-14(4-6-15)19-32-35(22(38)34(19)12-17(37)23(26,27)28)13-18-30-21(33-8-10-41(39,40)11-9-33)36(31-18)20-16(25)2-1-7-29-20/h1-7,17,37H,8-13H2/t17-/m0/s1
InChIKeyPBCHJIOLJSAUBW-KRWDZBQOSA-N
MW633.44 g/mol
LogP2.20
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 142564075) has the molecular formula C23H21Cl2F3N8O4S and a molecular weight of 633.44 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID142564075
Molecular FormulaC23H21Cl2F3N8O4S
Molecular Weight633.44 g/mol
Exact Mass632.07
IUPAC Name5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(N3CCS(=O)(=O)CC3)n(-c3ncccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N8O4S/c24-15-5-3-14(4-6-15)19-32-35(22(38)34(19)12-17(37)23(26,27)28)13-18-30-21(33-8-10-41(39,40)11-9-33)36(31-18)20-16(25)2-1-7-29-20/h1-7,17,37H,8-13H2/t17-/m0/s1
InChIKeyPBCHJIOLJSAUBW-KRWDZBQOSA-N
XLogP2.20
TPSA141.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 142564075) is 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=c1n(Cc2nc(N3CCS(=O)(=O)CC3)n(-c3ncccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is PBCHJIOLJSAUBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21Cl2F3N8O4S/c24-15-5-3-14(4-6-15)19-32-35(22(38)34(19)12-17(37)23(26,27)28)13-18-30-21(33-8-10-41(39,40)11-9-33)36(31-18)20-16(25)2-1-7-29-20/h1-7,17,37H,8-13H2/t17-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 633.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142564075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).