3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C21H20F3N5O3S — CID 4875736

IUPAC3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOCCn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H20F3N5O3S/c1-32-9-8-29-13-25-28-20(29)33-12-18(30)26-16-6-2-4-14(10-16)19(31)27-17-7-3-5-15(11-17)21(22,23)24/h2-7,10-11,13H,8-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKeyULISMZNPQQTLEY-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.93
Rot. Bonds9

About 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 4875736) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID4875736
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOCCn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H20F3N5O3S/c1-32-9-8-29-13-25-28-20(29)33-12-18(30)26-16-6-2-4-14(10-16)19(31)27-17-7-3-5-15(11-17)21(22,23)24/h2-7,10-11,13H,8-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKeyULISMZNPQQTLEY-UHFFFAOYSA-N
XLogP3.93
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 42124265
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112763933
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
3-[[2-(2-methoxyanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54817220
3,4-dimethoxy-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825478
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24662778
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287068
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 4875736) is 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is COCCn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ULISMZNPQQTLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-32-9-8-29-13-25-28-20(29)33-12-18(30)26-16-6-2-4-14(10-16)19(31)27-17-7-3-5-15(11-17)21(22,23)24/h2-7,10-11,13H,8-9,12H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 479.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 4875736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).