[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

C19H17ClN4O3S — CID 8938146

IUPAC[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cncn2)cc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O3S/c20-15-3-7-17(8-4-15)28-10-9-22-18(25)11-27-19(26)14-1-5-16(6-2-14)24-13-21-12-23-24/h1-8,12-13H,9-11H2,(H,22,25)
InChIKeyWPHGJHZAKDSACH-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.99
Rot. Bonds8

About [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 8938146) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID8938146
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cncn2)cc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O3S/c20-15-3-7-17(8-4-15)28-10-9-22-18(25)11-27-19(26)14-1-5-16(6-2-14)24-13-21-12-23-24/h1-8,12-13H,9-11H2,(H,22,25)
InChIKeyWPHGJHZAKDSACH-UHFFFAOYSA-N
XLogP2.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-Chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 9509566
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 16289066
Methyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 56641492
Ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 56641493
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535735
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535749
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535961
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2669584
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8377666
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8377696
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8377991
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8378177

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 8938146) is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is O=C(COC(=O)c1ccc(-n2cncn2)cc1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is WPHGJHZAKDSACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-15-3-7-17(8-4-15)28-10-9-22-18(25)11-27-19(26)14-1-5-16(6-2-14)24-13-21-12-23-24/h1-8,12-13H,9-11H2,(H,22,25).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 416.89 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 8938146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).