[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H18ClFN4O3S — CID 55488119

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-n2cnnc2SCC(=O)OC(C)C(=O)Nc2ccccc2F)cc1Cl
InChIInChI=1S/C20H18ClFN4O3S/c1-12-7-8-14(9-15(12)21)26-11-23-25-20(26)30-10-18(27)29-13(2)19(28)24-17-6-4-3-5-16(17)22/h3-9,11,13H,10H2,1-2H3,(H,24,28)
InChIKeyZYYGZPKWFAAJCT-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.03
Rot. Bonds7

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 55488119) has the molecular formula C20H18ClFN4O3S and a molecular weight of 448.91 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID55488119
Molecular FormulaC20H18ClFN4O3S
Molecular Weight448.91 g/mol
Exact Mass448.08
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-n2cnnc2SCC(=O)OC(C)C(=O)Nc2ccccc2F)cc1Cl
InChIInChI=1S/C20H18ClFN4O3S/c1-12-7-8-14(9-15(12)21)26-11-23-25-20(26)30-10-18(27)29-13(2)19(28)24-17-6-4-3-5-16(17)22/h3-9,11,13H,10H2,1-2H3,(H,24,28)
InChIKeyZYYGZPKWFAAJCT-UHFFFAOYSA-N
XLogP4.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55563056
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 41426703
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)sulfanylacetate
CID 29352832
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55509029
[2-(2-acetylanilino)-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487965
methyl 2-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40583408
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 18227518
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55424011
N-(5-chloro-2-methylphenyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583356

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 55488119) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccc(-n2cnnc2SCC(=O)OC(C)C(=O)Nc2ccccc2F)cc1Cl.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZYYGZPKWFAAJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S/c1-12-7-8-14(9-15(12)21)26-11-23-25-20(26)30-10-18(27)29-13(2)19(28)24-17-6-4-3-5-16(17)22/h3-9,11,13H,10H2,1-2H3,(H,24,28).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 448.91 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 55488119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).