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

C16H13ClFN5OS — CID 1292029

IUPAC2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESNc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C16H13ClFN5OS/c17-12-8-10(6-7-13(12)18)20-14(24)9-25-16-22-21-15(19)23(16)11-4-2-1-3-5-11/h1-8H,9H2,(H2,19,21)(H,20,24)
InChIKeyYGDOMLUEIAXTEU-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.37
Rot. Bonds5

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

2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 1292029) has the molecular formula C16H13ClFN5OS and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID1292029
Molecular FormulaC16H13ClFN5OS
Molecular Weight377.83 g/mol
Exact Mass377.05
IUPAC Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESNc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1
InChIInChI=1S/C16H13ClFN5OS/c17-12-8-10(6-7-13(12)18)20-14(24)9-25-16-22-21-15(19)23(16)11-4-2-1-3-5-11/h1-8H,9H2,(H2,19,21)(H,20,24)
InChIKeyYGDOMLUEIAXTEU-UHFFFAOYSA-N
XLogP3.37
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2661072
N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
N-(2-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150608
N-(2,6-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573208
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660027
N-phenyl-2-[(4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660034
Acetic acid, ((1-phenyl-1H-tetrazol-5-yl)thio)-, 2-(((4-chlorophenyl)amino)carbonyl)hydrazide
CID 3077098
2-{[1-(3-chlorophenyl)-1H-tetraazol-5-yl]thio}acetamide
CID 833722
N-(2,5-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660777
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 3228990
2-[(5-amino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-cyclohexylacetamide
CID 974815
N-[4-(acetylamino)phenyl]-2-[(5-amino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 980289

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 1292029) is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is YGDOMLUEIAXTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5OS/c17-12-8-10(6-7-13(12)18)20-14(24)9-25-16-22-21-15(19)23(16)11-4-2-1-3-5-11/h1-8H,9H2,(H2,19,21)(H,20,24).
What are the key properties of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 377.83 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 1292029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).