5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one

C16H18ClFN4OS — CID 72862532

IUPAC5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one
SMILESCc1nc(C2CSC(C)(C)C(=O)N2)n(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H18ClFN4OS/c1-9-19-14(13-8-24-16(2,3)15(23)20-13)22(21-9)7-10-11(17)5-4-6-12(10)18/h4-6,13H,7-8H2,1-3H3,(H,20,23)
InChIKeyIIWZDZWGKYIINU-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.11
Rot. Bonds3

About 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one

5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one (PubChem CID 72862532) has the molecular formula C16H18ClFN4OS and a molecular weight of 368.87 g/mol. Its IUPAC name is 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one.

Molecular Properties

Compound Name5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one
PubChem CID72862532
Molecular FormulaC16H18ClFN4OS
Molecular Weight368.87 g/mol
Exact Mass368.09
IUPAC Name5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one
SMILESCc1nc(C2CSC(C)(C)C(=O)N2)n(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H18ClFN4OS/c1-9-19-14(13-8-24-16(2,3)15(23)20-13)22(21-9)7-10-11(17)5-4-6-12(10)18/h4-6,13H,7-8H2,1-3H3,(H,20,23)
InChIKeyIIWZDZWGKYIINU-UHFFFAOYSA-N
XLogP3.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one?
The IUPAC name of 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one (CID 72862532) is 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one.
What is the SMILES notation for 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one?
The canonical SMILES for 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one is Cc1nc(C2CSC(C)(C)C(=O)N2)n(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one?
The InChIKey is IIWZDZWGKYIINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4OS/c1-9-19-14(13-8-24-16(2,3)15(23)20-13)22(21-9)7-10-11(17)5-4-6-12(10)18/h4-6,13H,7-8H2,1-3H3,(H,20,23).
What are the key properties of 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one?
5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one has a molecular weight of 368.87 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one is sourced from PubChem (CID 72862532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).