2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide

C16H12Cl2FN5OS — CID 3692040

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H12Cl2FN5OS/c17-12-6-5-11(7-13(12)18)21-14(25)8-26-16-23-22-15(24(16)20)9-1-3-10(19)4-2-9/h1-7H,8,20H2,(H,21,25)
InChIKeyZWQWJYXSCOCIFL-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.84
Rot. Bonds5

About 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 3692040) has the molecular formula C16H12Cl2FN5OS and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID3692040
Molecular FormulaC16H12Cl2FN5OS
Molecular Weight412.28 g/mol
Exact Mass411.01
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H12Cl2FN5OS/c17-12-6-5-11(7-13(12)18)21-14(25)8-26-16-23-22-15(24(16)20)9-1-3-10(19)4-2-9/h1-7H,8,20H2,(H,21,25)
InChIKeyZWQWJYXSCOCIFL-UHFFFAOYSA-N
XLogP3.84
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29312086
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 29338121
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 671584
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126103512
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 4903289
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19729118
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 2617180
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 2460929
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 35985809

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 3692040) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is Nn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is ZWQWJYXSCOCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN5OS/c17-12-6-5-11(7-13(12)18)21-14(25)8-26-16-23-22-15(24(16)20)9-1-3-10(19)4-2-9/h1-7H,8,20H2,(H,21,25).
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 412.28 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 3692040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).