(3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C24H19FN4O3S — CID 55634506

IUPAC(3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESNC(=O)c1cccc(COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1
InChIInChI=1S/C24H19FN4O3S/c25-20-12-5-4-11-19(20)23-27-28-24(29(23)18-9-2-1-3-10-18)33-15-21(30)32-14-16-7-6-8-17(13-16)22(26)31/h1-13H,14-15H2,(H2,26,31)
InChIKeyOGBAUAZENZLPIS-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.01
Rot. Bonds8

About (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

(3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 55634506) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID55634506
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Name(3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESNC(=O)c1cccc(COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1
InChIInChI=1S/C24H19FN4O3S/c25-20-12-5-4-11-19(20)23-27-28-24(29(23)18-9-2-1-3-10-18)33-15-21(30)32-14-16-7-6-8-17(13-16)22(26)31/h1-13H,14-15H2,(H2,26,31)
InChIKeyOGBAUAZENZLPIS-UHFFFAOYSA-N
XLogP4.01
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
[(1S)-2,2-dichlorocyclopropyl]methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 26539160
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4857753
2-(4-cyanophenoxy)ethyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 30067194
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42408180
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 112784155
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 30116703
[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16565211
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 29353631
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
N-ethyl-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134063275

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 55634506) is (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is NC(=O)c1cccc(COC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OGBAUAZENZLPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c25-20-12-5-4-11-19(20)23-27-28-24(29(23)18-9-2-1-3-10-18)33-15-21(30)32-14-16-7-6-8-17(13-16)22(26)31/h1-13H,14-15H2,(H2,26,31).
What are the key properties of (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
(3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 462.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 55634506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).