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

C15H18ClFN4O2S — CID 41496441

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)n[nH]c1=O
InChIInChI=1S/C15H18ClFN4O2S/c1-3-7-21-14(23)18-19-15(21)24-9-13(22)20(2)8-10-11(16)5-4-6-12(10)17/h4-6H,3,7-9H2,1-2H3,(H,18,23)
InChIKeyPDJBNFAYQAYBEW-UHFFFAOYSA-N
MW372.85 g/mol
LogP2.52
Rot. Bonds7

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

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 41496441) has the molecular formula C15H18ClFN4O2S and a molecular weight of 372.85 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID41496441
Molecular FormulaC15H18ClFN4O2S
Molecular Weight372.85 g/mol
Exact Mass372.08
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)n[nH]c1=O
InChIInChI=1S/C15H18ClFN4O2S/c1-3-7-21-14(23)18-19-15(21)24-9-13(22)20(2)8-10-11(16)5-4-6-12(10)17/h4-6H,3,7-9H2,1-2H3,(H,18,23)
InChIKeyPDJBNFAYQAYBEW-UHFFFAOYSA-N
XLogP2.52
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2085020
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
2-(2-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3-thiazolidin-4-one
CID 3578975
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 16289835
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 24497319
N-[3-acetyl-2-(2-chlorophenyl)-1,3,4-thiadiazolin-5-yl]acetamide
CID 2871874
N-[4-Acetyl-5-(4-chlorophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-YL]acetamide
CID 2872033

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-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-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 41496441) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-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-propyl-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-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)n[nH]c1=O.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PDJBNFAYQAYBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2S/c1-3-7-21-14(23)18-19-15(21)24-9-13(22)20(2)8-10-11(16)5-4-6-12(10)17/h4-6H,3,7-9H2,1-2H3,(H,18,23).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 372.85 g/mol, XLogP of 2.52, 7 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-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 41496441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).