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

C22H18FN5O2S — CID 71904896

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN5O2S/c23-16-12-10-15(11-13-16)21-26-27-22(28(21)24)31-14-20(29)25-18-8-4-5-9-19(18)30-17-6-2-1-3-7-17/h1-13H,14,24H2,(H,25,29)
InChIKeyJCLPEOBIWVYYQP-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.32
Rot. Bonds7

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

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide (PubChem CID 71904896) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
PubChem CID71904896
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C22H18FN5O2S/c23-16-12-10-15(11-13-16)21-26-27-22(28(21)24)31-14-20(29)25-18-8-4-5-9-19(18)30-17-6-2-1-3-7-17/h1-13H,14,24H2,(H,25,29)
InChIKeyJCLPEOBIWVYYQP-UHFFFAOYSA-N
XLogP4.32
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 9273045
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24571174
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 78763109
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 17469760
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4559004
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7579612
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 7977885
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29312086
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
N-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26895022
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 29338126
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7170326

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide (CID 71904896) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide is Nn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide?
The InChIKey is JCLPEOBIWVYYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-16-12-10-15(11-13-16)21-26-27-22(28(21)24)31-14-20(29)25-18-8-4-5-9-19(18)30-17-6-2-1-3-7-17/h1-13H,14,24H2,(H,25,29).
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide has a molecular weight of 435.48 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 71904896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).