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

C17H15ClFN5O2S — CID 2398878

IUPAC2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1N
InChIInChI=1S/C17H15ClFN5O2S/c1-26-14-5-3-2-4-11(14)16-22-23-17(24(16)20)27-9-15(25)21-13-7-6-10(18)8-12(13)19/h2-8H,9,20H2,1H3,(H,21,25)
InChIKeyNBQMLNFZGOHJBV-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.19
Rot. Bonds6

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

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 2398878) has the molecular formula C17H15ClFN5O2S and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID2398878
Molecular FormulaC17H15ClFN5O2S
Molecular Weight407.86 g/mol
Exact Mass407.06
IUPAC Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1N
InChIInChI=1S/C17H15ClFN5O2S/c1-26-14-5-3-2-4-11(14)16-22-23-17(24(16)20)27-9-15(25)21-13-7-6-10(18)8-12(13)19/h2-8H,9,20H2,1H3,(H,21,25)
InChIKeyNBQMLNFZGOHJBV-UHFFFAOYSA-N
XLogP3.19
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 55464666
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2588208
N-(2,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151362
N-(2-acetylphenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2705874
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 3713541
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685111
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-butan-2-ylphenyl)acetamide
CID 3973411
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 2705866
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2588147
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591060

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 2398878) is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is NBQMLNFZGOHJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O2S/c1-26-14-5-3-2-4-11(14)16-22-23-17(24(16)20)27-9-15(25)21-13-7-6-10(18)8-12(13)19/h2-8H,9,20H2,1H3,(H,21,25).
What are the key properties of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide?
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 407.86 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 2398878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).