2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

C20H20F3N3O4S — CID 20722700

IUPAC2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILESCCn1c(SCc2cc(C(F)(F)F)ccc2C(=O)C2C(=O)CCCC2=O)nn(C)c1=O
InChIInChI=1S/C20H20F3N3O4S/c1-3-26-18(24-25(2)19(26)30)31-10-11-9-12(20(21,22)23)7-8-13(11)17(29)16-14(27)5-4-6-15(16)28/h7-9,16H,3-6,10H2,1-2H3
InChIKeyLBRYNJBBFWLXTO-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.03
Rot. Bonds6

About 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (PubChem CID 20722700) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
PubChem CID20722700
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILESCCn1c(SCc2cc(C(F)(F)F)ccc2C(=O)C2C(=O)CCCC2=O)nn(C)c1=O
InChIInChI=1S/C20H20F3N3O4S/c1-3-26-18(24-25(2)19(26)30)31-10-11-9-12(20(21,22)23)7-8-13(11)17(29)16-14(27)5-4-6-15(16)28/h7-9,16H,3-6,10H2,1-2H3
InChIKeyLBRYNJBBFWLXTO-UHFFFAOYSA-N
XLogP3.03
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (CID 20722700) is 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione is CCn1c(SCc2cc(C(F)(F)F)ccc2C(=O)C2C(=O)CCCC2=O)nn(C)c1=O.
What is the InChIKey of 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The InChIKey is LBRYNJBBFWLXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-3-26-18(24-25(2)19(26)30)31-10-11-9-12(20(21,22)23)7-8-13(11)17(29)16-14(27)5-4-6-15(16)28/h7-9,16H,3-6,10H2,1-2H3.
What are the key properties of 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione has a molecular weight of 455.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 20722700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).