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

C23H19FN4O3S — CID 1163121

IUPACN-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1O
InChIInChI=1S/C23H19FN4O3S/c1-31-20-9-5-3-7-18(20)28-22(17-6-2-4-8-19(17)29)26-27-23(28)32-14-21(30)25-16-12-10-15(24)11-13-16/h2-13,29H,14H2,1H3,(H,25,30)
InChIKeyRMCATUUDKVNQNO-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.52
Rot. Bonds7

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

N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1163121) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1163121
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC NameN-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1O
InChIInChI=1S/C23H19FN4O3S/c1-31-20-9-5-3-7-18(20)28-22(17-6-2-4-8-19(17)29)26-27-23(28)32-14-21(30)25-16-12-10-15(24)11-13-16/h2-13,29H,14H2,1H3,(H,25,30)
InChIKeyRMCATUUDKVNQNO-UHFFFAOYSA-N
XLogP4.52
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenol
CID 864382
N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35538299
2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1374471
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386184
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2438961
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16536791
N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155917
N-(4-acetylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155882
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 5300378

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1163121) is N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1O.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RMCATUUDKVNQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c1-31-20-9-5-3-7-18(20)28-22(17-6-2-4-8-19(17)29)26-27-23(28)32-14-21(30)25-16-12-10-15(24)11-13-16/h2-13,29H,14H2,1H3,(H,25,30).
What are the key properties of N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1163121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).