2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C20H17F3N4O2S — CID 1251872

IUPAC2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1O
InChIInChI=1S/C20H17F3N4O2S/c1-2-10-27-18(15-8-3-4-9-16(15)28)25-26-19(27)30-12-17(29)24-14-7-5-6-13(11-14)20(21,22)23/h2-9,11,28H,1,10,12H2,(H,24,29)
InChIKeyGIHZJCOXLIEYFA-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.59
Rot. Bonds7

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

2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1251872) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1251872
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1O
InChIInChI=1S/C20H17F3N4O2S/c1-2-10-27-18(15-8-3-4-9-16(15)28)25-26-19(27)30-12-17(29)24-14-7-5-6-13(11-14)20(21,22)23/h2-9,11,28H,1,10,12H2,(H,24,29)
InChIKeyGIHZJCOXLIEYFA-UHFFFAOYSA-N
XLogP4.59
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4592303
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5104731
N-(3-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058399
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19731743
2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19724938
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19729851
N-(4-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2209449
2-[[5-(2-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1154568
2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126355967
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3929336
2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17304278
2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2971707

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1251872) is 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1O.
What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GIHZJCOXLIEYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-2-10-27-18(15-8-3-4-9-16(15)28)25-26-19(27)30-12-17(29)24-14-7-5-6-13(11-14)20(21,22)23/h2-9,11,28H,1,10,12H2,(H,24,29).
What are the key properties of 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 434.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1251872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).