2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide

C25H22FN5O3S — CID 1373513

IUPAC2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1nc(-c2ccccc2O)nc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H22FN5O3S/c1-16-6-2-4-8-20(16)28-22(33)14-31-25(29-24(30-31)19-7-3-5-9-21(19)32)35-15-23(34)27-18-12-10-17(26)11-13-18/h2-13,32H,14-15H2,1H3,(H,27,34)(H,28,33)
InChIKeyWBCYIUGRFQDDQN-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.47
Rot. Bonds8

About 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide

2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 1373513) has the molecular formula C25H22FN5O3S and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID1373513
Molecular FormulaC25H22FN5O3S
Molecular Weight491.55 g/mol
Exact Mass491.14
IUPAC Name2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1nc(-c2ccccc2O)nc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H22FN5O3S/c1-16-6-2-4-8-20(16)28-22(33)14-31-25(29-24(30-31)19-7-3-5-9-21(19)32)35-15-23(34)27-18-12-10-17(26)11-13-18/h2-13,32H,14-15H2,1H3,(H,27,34)(H,28,33)
InChIKeyWBCYIUGRFQDDQN-UHFFFAOYSA-N
XLogP4.47
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2-hydroxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1373509
N-(4-fluorophenyl)-N'-(2-methylphenyl)propanediamide
CID 108952924
N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
CID 1375473
2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 1375465
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
2-[bis(4-fluorophenyl)methylsulfanyl]-N-(2-methylphenyl)acetamide
CID 99136888
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18874212
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
N-(4-fluorophenyl)-2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 27942660
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3137620
N-(4-fluorophenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163121
2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27736148

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide (CID 1373513) is 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2O)nc1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is WBCYIUGRFQDDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S/c1-16-6-2-4-8-20(16)28-22(33)14-31-25(29-24(30-31)19-7-3-5-9-21(19)32)35-15-23(34)27-18-12-10-17(26)11-13-18/h2-13,32H,14-15H2,1H3,(H,27,34)(H,28,33).
What are the key properties of 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide?
2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 491.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 1373513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).