2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H21F3N4O3S — CID 1154568

IUPAC2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2O)n1C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O3S/c23-22(24,25)14-5-3-6-15(11-14)26-19(31)13-33-21-28-27-20(17-8-1-2-9-18(17)30)29(21)12-16-7-4-10-32-16/h1-3,5-6,8-9,11,16,30H,4,7,10,12-13H2,(H,26,31)/t16-/m0/s1
InChIKeyKTBTVPZLNGWXND-INIZCTEOSA-N
MW478.50 g/mol
LogP4.58
Rot. Bonds7

About 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1154568) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1154568
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2O)n1C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O3S/c23-22(24,25)14-5-3-6-15(11-14)26-19(31)13-33-21-28-27-20(17-8-1-2-9-18(17)30)29(21)12-16-7-4-10-32-16/h1-3,5-6,8-9,11,16,30H,4,7,10,12-13H2,(H,26,31)/t16-/m0/s1
InChIKeyKTBTVPZLNGWXND-INIZCTEOSA-N
XLogP4.58
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251872
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19729851
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7390958
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7390923
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3504498
N-(3-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162728
2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 135907540
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 6551098
N-(3-methylphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717507
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 41093395
N-(3-chlorophenyl)-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3215001
2-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17378215

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1154568) is 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(-c2ccccc2O)n1C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KTBTVPZLNGWXND-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c23-22(24,25)14-5-3-6-15(11-14)26-19(31)13-33-21-28-27-20(17-8-1-2-9-18(17)30)29(21)12-16-7-4-10-32-16/h1-3,5-6,8-9,11,16,30H,4,7,10,12-13H2,(H,26,31)/t16-/m0/s1.
What are the key properties of 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 478.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1154568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).