1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile

C28H19F5N6O4S — CID 156895288

IUPAC1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1ccc(-n2ncn(-c3cccc(C4(C#N)CC4)c3)c2=O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C28H19F5N6O4S/c1-2-44(41,42)21-8-9-22(39-25(40)38(15-35-39)18-5-3-4-16(12-18)26(14-34)10-11-26)37-23(21)24-36-19-13-17(6-7-20(19)43-24)27(29,30)28(31,32)33/h3-9,12-13,15H,2,10-11H2,1H3
InChIKeyOWQVBQXBNPKNAQ-UHFFFAOYSA-N
MW630.56 g/mol
LogP5.23
Rot. Bonds7

About 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile

1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 156895288) has the molecular formula C28H19F5N6O4S and a molecular weight of 630.56 g/mol. Its IUPAC name is 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID156895288
Molecular FormulaC28H19F5N6O4S
Molecular Weight630.56 g/mol
Exact Mass630.11
IUPAC Name1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1ccc(-n2ncn(-c3cccc(C4(C#N)CC4)c3)c2=O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C28H19F5N6O4S/c1-2-44(41,42)21-8-9-22(39-25(40)38(15-35-39)18-5-3-4-16(12-18)26(14-34)10-11-26)37-23(21)24-36-19-13-17(6-7-20(19)43-24)27(29,30)28(31,32)33/h3-9,12-13,15H,2,10-11H2,1H3
InChIKeyOWQVBQXBNPKNAQ-UHFFFAOYSA-N
XLogP5.23
TPSA136.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile (CID 156895288) is 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1ccc(-n2ncn(-c3cccc(C4(C#N)CC4)c3)c2=O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1.
What is the InChIKey of 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is OWQVBQXBNPKNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N6O4S/c1-2-44(41,42)21-8-9-22(39-25(40)38(15-35-39)18-5-3-4-16(12-18)26(14-34)10-11-26)37-23(21)24-36-19-13-17(6-7-20(19)43-24)27(29,30)28(31,32)33/h3-9,12-13,15H,2,10-11H2,1H3.
What are the key properties of 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile?
1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 630.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 156895288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).