N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H14ClFN4O2S — CID 2093814

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H14ClFN4O2S/c1-25-13-5-3-12(4-6-13)23-10-20-22-17(23)26-9-16(24)21-11-2-7-15(19)14(18)8-11/h2-8,10H,9H2,1H3,(H,21,24)
InChIKeyXTHKQNMVJWJHMV-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.80
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2093814) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2093814
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H14ClFN4O2S/c1-25-13-5-3-12(4-6-13)23-10-20-22-17(23)26-9-16(24)21-11-2-7-15(19)14(18)8-11/h2-8,10H,9H2,1H3,(H,21,24)
InChIKeyXTHKQNMVJWJHMV-UHFFFAOYSA-N
XLogP3.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631180
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596083
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
N-(4-cyanophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631173
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 46583850
N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5126952
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55513626
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3626432
N-(4-cyclopentyloxyphenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55564555
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 24663674

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2093814) is N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XTHKQNMVJWJHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-25-13-5-3-12(4-6-13)23-10-20-22-17(23)26-9-16(24)21-11-2-7-15(19)14(18)8-11/h2-8,10H,9H2,1H3,(H,21,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 392.84 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2093814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).