2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C16H16ClFN6O2S2 — CID 19634002

IUPAC2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)Nc1nnc(C)s1
InChIInChI=1S/C16H16ClFN6O2S2/c1-3-24-13(7-26-12-5-4-10(18)6-11(12)17)21-23-16(24)27-8-14(25)19-15-22-20-9(2)28-15/h4-6H,3,7-8H2,1-2H3,(H,19,22,25)
InChIKeyVZUOKGXUHPJQCT-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.56
Rot. Bonds8

About 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19634002) has the molecular formula C16H16ClFN6O2S2 and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID19634002
Molecular FormulaC16H16ClFN6O2S2
Molecular Weight442.93 g/mol
Exact Mass442.04
IUPAC Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)Nc1nnc(C)s1
InChIInChI=1S/C16H16ClFN6O2S2/c1-3-24-13(7-26-12-5-4-10(18)6-11(12)17)21-23-16(24)27-8-14(25)19-15-22-20-9(2)28-15/h4-6H,3,7-8H2,1-2H3,(H,19,22,25)
InChIKeyVZUOKGXUHPJQCT-UHFFFAOYSA-N
XLogP3.56
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19633931
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 19633977
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633983
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 17305456
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 19633964
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19633077
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 19633981
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19631957
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19634013
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17305261
ethyl 2-[[2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19633960
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17304986

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 19634002) is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is CCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)Nc1nnc(C)s1.
What is the InChIKey of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is VZUOKGXUHPJQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN6O2S2/c1-3-24-13(7-26-12-5-4-10(18)6-11(12)17)21-23-16(24)27-8-14(25)19-15-22-20-9(2)28-15/h4-6H,3,7-8H2,1-2H3,(H,19,22,25).
What are the key properties of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 442.93 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 19634002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).