2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide

C15H18ClFN4OS — CID 3232113

IUPAC2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCCn1c(CCNC(=O)Cc2c(F)cccc2Cl)nnc1SC
InChIInChI=1S/C15H18ClFN4OS/c1-3-21-13(19-20-15(21)23-2)7-8-18-14(22)9-10-11(16)5-4-6-12(10)17/h4-6H,3,7-9H2,1-2H3,(H,18,22)
InChIKeySOQGKCRHRXDXRR-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.71
Rot. Bonds7

About 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 3232113) has the molecular formula C15H18ClFN4OS and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID3232113
Molecular FormulaC15H18ClFN4OS
Molecular Weight356.85 g/mol
Exact Mass356.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCCn1c(CCNC(=O)Cc2c(F)cccc2Cl)nnc1SC
InChIInChI=1S/C15H18ClFN4OS/c1-3-21-13(19-20-15(21)23-2)7-8-18-14(22)9-10-11(16)5-4-6-12(10)17/h4-6H,3,7-9H2,1-2H3,(H,18,22)
InChIKeySOQGKCRHRXDXRR-UHFFFAOYSA-N
XLogP2.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide (CID 3232113) is 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide is CCn1c(CCNC(=O)Cc2c(F)cccc2Cl)nnc1SC.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is SOQGKCRHRXDXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4OS/c1-3-21-13(19-20-15(21)23-2)7-8-18-14(22)9-10-11(16)5-4-6-12(10)17/h4-6H,3,7-9H2,1-2H3,(H,18,22).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 356.85 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 3232113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).