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

C17H22N4O3S — CID 35798457

IUPACpropan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2n[nH]c(C(C)C)n2)cc1
InChIInChI=1S/C17H22N4O3S/c1-10(2)15-19-17(21-20-15)25-9-14(22)18-13-7-5-12(6-8-13)16(23)24-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,18,22)(H,19,20,21)
InChIKeyZHJFGXZMXRVVDW-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.22
Rot. Bonds7

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

propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 35798457) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID35798457
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Namepropan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2n[nH]c(C(C)C)n2)cc1
InChIInChI=1S/C17H22N4O3S/c1-10(2)15-19-17(21-20-15)25-9-14(22)18-13-7-5-12(6-8-13)16(23)24-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,18,22)(H,19,20,21)
InChIKeyZHJFGXZMXRVVDW-UHFFFAOYSA-N
XLogP3.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4050698
propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17246108
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2117378
1-(4-ethylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2161868
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976
ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2171384
propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 19061687
propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126157039
propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
CID 8604556

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 35798457) is propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSc2n[nH]c(C(C)C)n2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZHJFGXZMXRVVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-10(2)15-19-17(21-20-15)25-9-14(22)18-13-7-5-12(6-8-13)16(23)24-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,18,22)(H,19,20,21).
What are the key properties of propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 362.46 g/mol, XLogP of 3.22, 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-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 35798457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).