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

C21H21N5O5S — CID 126143067

IUPACpropan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)c1
InChIInChI=1S/C21H21N5O5S/c1-13(2)31-20(28)15-7-4-8-16(10-15)22-18(27)12-32-21-24-23-19(25(21)3)14-6-5-9-17(11-14)26(29)30/h4-11,13H,12H2,1-3H3,(H,22,27)
InChIKeyZLBCPYZFIWOIAP-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.69
Rot. Bonds8

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

propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126143067) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126143067
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Namepropan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)c1
InChIInChI=1S/C21H21N5O5S/c1-13(2)31-20(28)15-7-4-8-16(10-15)22-18(27)12-32-21-24-23-19(25(21)3)14-6-5-9-17(11-14)26(29)30/h4-11,13H,12H2,1-3H3,(H,22,27)
InChIKeyZLBCPYZFIWOIAP-UHFFFAOYSA-N
XLogP3.69
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126336848
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
propan-2-yl 3-[[2-[[4-ethyl-5-[[(3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126132030
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3142146
propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126146084
N-(2-ethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132872
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
N-(3-acetylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500681
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126135312
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 1140068

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126143067) is propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)c1.
What is the InChIKey of propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZLBCPYZFIWOIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-13(2)31-20(28)15-7-4-8-16(10-15)22-18(27)12-32-21-24-23-19(25(21)3)14-6-5-9-17(11-14)26(29)30/h4-11,13H,12H2,1-3H3,(H,22,27).
What are the key properties of propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 455.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126143067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).