2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile

C24H14ClF3N6O6S2 — CID 156895300

IUPAC2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(C#N)c(Cl)c3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C24H14ClF3N6O6S2/c1-2-41(36,37)19-7-8-20(34-23(35)33(12-30-34)14-4-3-13(11-29)16(25)9-14)32-21(19)22-31-17-10-15(5-6-18(17)40-22)42(38,39)24(26,27)28/h3-10,12H,2H2,1H3
InChIKeyBRQWJROFWCOLLQ-UHFFFAOYSA-N
MW638.99 g/mol
LogP3.84
Rot. Bonds6

About 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile

2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 156895300) has the molecular formula C24H14ClF3N6O6S2 and a molecular weight of 638.99 g/mol. Its IUPAC name is 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
PubChem CID156895300
Molecular FormulaC24H14ClF3N6O6S2
Molecular Weight638.99 g/mol
Exact Mass638.01
IUPAC Name2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(C#N)c(Cl)c3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C24H14ClF3N6O6S2/c1-2-41(36,37)19-7-8-20(34-23(35)33(12-30-34)14-4-3-13(11-29)16(25)9-14)32-21(19)22-31-17-10-15(5-6-18(17)40-22)42(38,39)24(26,27)28/h3-10,12H,2H2,1H3
InChIKeyBRQWJROFWCOLLQ-UHFFFAOYSA-N
XLogP3.84
TPSA170.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.99
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile with MolForge

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Related Compounds

4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895291
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
2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one
CID 156895325
4-(4-bromophenyl)-2-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895340
2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
CID 166125324
(3Z)-5-[1-[5-ethylsulfonyl-6-[5-(1,1,2,2,2-pentafluoroethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylidenehexa-3,5-dienenitrile
CID 156895349
2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane
CID 178166371
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
CID 142370713
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 118616781
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 76955661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile (CID 156895300) is 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile is CCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(C#N)c(Cl)c3)c2=O)nc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile?
The InChIKey is BRQWJROFWCOLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N6O6S2/c1-2-41(36,37)19-7-8-20(34-23(35)33(12-30-34)14-4-3-13(11-29)16(25)9-14)32-21(19)22-31-17-10-15(5-6-18(17)40-22)42(38,39)24(26,27)28/h3-10,12H,2H2,1H3.
What are the key properties of 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile?
2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 638.99 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 156895300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).