N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20ClFN4O2S — CID 41487281

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C20H20ClFN4O2S/c1-25(12-15-16(21)8-5-9-17(15)22)18(27)13-29-20-24-23-19(28)26(20)11-10-14-6-3-2-4-7-14/h2-9H,10-13H2,1H3,(H,23,28)
InChIKeyWHYRUDKHCBQPFW-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.36
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41487281) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41487281
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C20H20ClFN4O2S/c1-25(12-15-16(21)8-5-9-17(15)22)18(27)13-29-20-24-23-19(28)26(20)11-10-14-6-3-2-4-7-14/h2-9H,10-13H2,1H3,(H,23,28)
InChIKeyWHYRUDKHCBQPFW-UHFFFAOYSA-N
XLogP3.36
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2104131
N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2079661
N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081579
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2567791
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576450
N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576445
N-[(4-fluorophenyl)methyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445811
(2S)-N-[(4-fluorophenyl)methyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8398585
(2R)-N-[(4-fluorophenyl)methyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8398586
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8427960
N-[(2-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8427988
N-[2-(2-fluorophenyl)ethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8428068

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41487281) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(Cc1c(F)cccc1Cl)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WHYRUDKHCBQPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-25(12-15-16(21)8-5-9-17(15)22)18(27)13-29-20-24-23-19(28)26(20)11-10-14-6-3-2-4-7-14/h2-9H,10-13H2,1H3,(H,23,28).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.92 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41487281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).