4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one

C23H17ClF3N5O6S2 — CID 156895345

About 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one

4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 156895345) has the molecular formula C23H17ClF3N5O6S2 and a molecular weight of 616.00 g/mol. Its IUPAC name is 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
• PubChem CID: 156895345
• Molecular Formula: C23H17ClF3N5O6S2
• Molecular Weight: 616.00 g/mol
• Exact Mass: 615.03
• IUPAC Name: 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
• SMILES: CCS(=O)(=O)c1ccc(-n2ncn(C3=CC=C(Cl)CC3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
• InChI: InChI=1S/C23H17ClF3N5O6S2/c1-2-39(34,35)18-9-10-19(32-22(33)31(12-28-32)14-5-3-13(24)4-6-14)30-20(18)21-29-16-11-15(7-8-17(16)38-21)40(36,37)23(25,26)27/h3,5,7-12H,2,4,6H2,1H3
• InChIKey: ODSPNBBEUPXRRA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 147.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.00
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one (CID 156895345) is 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one is CCS(=O)(=O)c1ccc(-n2ncn(C3=CC=C(Cl)CC3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.

What is the InChIKey of 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

The InChIKey is ODSPNBBEUPXRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O6S2/c1-2-39(34,35)18-9-10-19(32-22(33)31(12-28-32)14-5-3-13(24)4-6-14)30-20(18)21-29-16-11-15(7-8-17(16)38-21)40(36,37)23(25,26)27/h3,5,7-12H,2,4,6H2,1H3.

What are the key properties of 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one?

4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 616.00 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 156895345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).