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

C23H19ClFN5O3S — CID 16542750

IUPAC2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
SMILESNn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C23H19ClFN5O3S/c24-15-10-11-20(33-16-6-2-1-3-7-16)18(12-15)27-22(31)14-34-23-29-28-21(30(23)26)13-32-19-9-5-4-8-17(19)25/h1-12H,13-14,26H2,(H,27,31)
InChIKeyDMQYBLBOKWUTQJ-UHFFFAOYSA-N
MW499.96 g/mol
LogP4.89
Rot. Bonds9

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

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide (PubChem CID 16542750) has the molecular formula C23H19ClFN5O3S and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
PubChem CID16542750
Molecular FormulaC23H19ClFN5O3S
Molecular Weight499.96 g/mol
Exact Mass499.09
IUPAC Name2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
SMILESNn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C23H19ClFN5O3S/c24-15-10-11-20(33-16-6-2-1-3-7-16)18(12-15)27-22(31)14-34-23-29-28-21(30(23)26)13-32-19-9-5-4-8-17(19)25/h1-12H,13-14,26H2,(H,27,31)
InChIKeyDMQYBLBOKWUTQJ-UHFFFAOYSA-N
XLogP4.89
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16542868
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16959087
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 46819145
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 92546870
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16542783
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16542768
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1021868
ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16542790
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 34883337
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 16515361
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16542792
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 9273045

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide (CID 16542750) is 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide is Nn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide?
The InChIKey is DMQYBLBOKWUTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3S/c24-15-10-11-20(33-16-6-2-1-3-7-16)18(12-15)27-22(31)14-34-23-29-28-21(30(23)26)13-32-19-9-5-4-8-17(19)25/h1-12H,13-14,26H2,(H,27,31).
What are the key properties of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide?
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide has a molecular weight of 499.96 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide is sourced from PubChem (CID 16542750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).