propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C20H19ClN4O3S — CID 17246108

IUPACpropan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H19ClN4O3S/c1-12(2)28-19(27)14-5-9-16(10-6-14)22-17(26)11-29-20-23-18(24-25-20)13-3-7-15(21)8-4-13/h3-10,12H,11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyIEUAEQLUCHPMAW-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.42
Rot. Bonds7

About propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 17246108) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID17246108
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Namepropan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H19ClN4O3S/c1-12(2)28-19(27)14-5-9-16(10-6-14)22-17(26)11-29-20-23-18(24-25-20)13-3-7-15(21)8-4-13/h3-10,12H,11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyIEUAEQLUCHPMAW-UHFFFAOYSA-N
XLogP4.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 35798457
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
N,N-dimethyl-4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7818799
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
N-(4-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1203143
propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 19061687
N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818616
N-(4-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 17246108) is propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is IEUAEQLUCHPMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-12(2)28-19(27)14-5-9-16(10-6-14)22-17(26)11-29-20-23-18(24-25-20)13-3-7-15(21)8-4-13/h3-10,12H,11H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 430.92 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 17246108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).