N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide

C23H20ClF3N8O3S — CID 151450238

About N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide

N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide (PubChem CID 151450238) has the molecular formula C23H20ClF3N8O3S and a molecular weight of 580.98 g/mol. Its IUPAC name is N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide
• PubChem CID: 151450238
• Molecular Formula: C23H20ClF3N8O3S
• Molecular Weight: 580.98 g/mol
• Exact Mass: 580.10
• IUPAC Name: N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide
• SMILES: O=C(Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)C1CSC1
• InChI: InChI=1S/C23H20ClF3N8O3S/c24-15-5-3-13(4-6-15)19-32-34(22(38)33(19)8-17(36)23(25,26)27)9-18-29-12-35(31-18)20-16(2-1-7-28-20)30-21(37)14-10-39-11-14/h1-7,12,14,17,36H,8-11H2,(H,30,37)/t17-/m0/s1
• InChIKey: PGIRJXLIAIBTMN-KRWDZBQOSA-N
• XLogP: 2.61
• TPSA: 132.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.98
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide?

The IUPAC name of N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide (CID 151450238) is N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide.

What is the SMILES notation for N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide?

The canonical SMILES for N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide is O=C(Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)C1CSC1.

What is the InChIKey of N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide?

The InChIKey is PGIRJXLIAIBTMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClF3N8O3S/c24-15-5-3-13(4-6-15)19-32-34(22(38)33(19)8-17(36)23(25,26)27)9-18-29-12-35(31-18)20-16(2-1-7-28-20)30-21(37)14-10-39-11-14/h1-7,12,14,17,36H,8-11H2,(H,30,37)/t17-/m0/s1.

What are the key properties of N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide?

N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide has a molecular weight of 580.98 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide is sourced from PubChem (CID 151450238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).