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

C14H16ClFN4OS — CID 6489555

IUPAC2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCn1c(CNC(=O)Cc2c(F)cccc2Cl)nnc1SC
InChIInChI=1S/C14H16ClFN4OS/c1-3-20-12(18-19-14(20)22-2)8-17-13(21)7-9-10(15)5-4-6-11(9)16/h4-6H,3,7-8H2,1-2H3,(H,17,21)
InChIKeyNQAMAWZSPUJHHH-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.67
Rot. Bonds6

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

2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 6489555) has the molecular formula C14H16ClFN4OS and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID6489555
Molecular FormulaC14H16ClFN4OS
Molecular Weight342.83 g/mol
Exact Mass342.07
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCn1c(CNC(=O)Cc2c(F)cccc2Cl)nnc1SC
InChIInChI=1S/C14H16ClFN4OS/c1-3-20-12(18-19-14(20)22-2)8-17-13(21)7-9-10(15)5-4-6-11(9)16/h4-6H,3,7-8H2,1-2H3,(H,17,21)
InChIKeyNQAMAWZSPUJHHH-UHFFFAOYSA-N
XLogP2.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.67
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-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide (CID 6489555) is 2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide is CCn1c(CNC(=O)Cc2c(F)cccc2Cl)nnc1SC.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is NQAMAWZSPUJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4OS/c1-3-20-12(18-19-14(20)22-2)8-17-13(21)7-9-10(15)5-4-6-11(9)16/h4-6H,3,7-8H2,1-2H3,(H,17,21).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 342.83 g/mol, XLogP of 2.67, 6 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-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 6489555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).