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

C16H12F3N5OS — CID 42029070

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cc(F)cc(F)c2)nnc1-c1ccccc1F
InChIInChI=1S/C16H12F3N5OS/c17-9-5-10(18)7-11(6-9)21-14(25)8-26-16-23-22-15(24(16)20)12-3-1-2-4-13(12)19/h1-7H,8,20H2,(H,21,25)
InChIKeyUPDIDHZUNABORT-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.81
Rot. Bonds5

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

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide (PubChem CID 42029070) has the molecular formula C16H12F3N5OS and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
PubChem CID42029070
Molecular FormulaC16H12F3N5OS
Molecular Weight379.37 g/mol
Exact Mass379.07
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cc(F)cc(F)c2)nnc1-c1ccccc1F
InChIInChI=1S/C16H12F3N5OS/c17-9-5-10(18)7-11(6-9)21-14(25)8-26-16-23-22-15(24(16)20)12-3-1-2-4-13(12)19/h1-7H,8,20H2,(H,21,25)
InChIKeyUPDIDHZUNABORT-UHFFFAOYSA-N
XLogP2.81
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 35985809
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide
CID 24661396
ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2558994
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2558653
N-(3,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2341006
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7955156
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4791887
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 8580840
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 29312254
5-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4965805

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide (CID 42029070) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide is Nn1c(SCC(=O)Nc2cc(F)cc(F)c2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide?
The InChIKey is UPDIDHZUNABORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5OS/c17-9-5-10(18)7-11(6-9)21-14(25)8-26-16-23-22-15(24(16)20)12-3-1-2-4-13(12)19/h1-7H,8,20H2,(H,21,25).
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide has a molecular weight of 379.37 g/mol, XLogP of 2.81, 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-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 42029070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).