2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide

C23H21N5O4S — CID 112785688

IUPAC2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
SMILESCc1occc1-c1nnc(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1
InChIInChI=1S/C23H21N5O4S/c1-15-20(12-13-32-15)21-25-26-23(27(21)14-17-6-4-3-5-7-17)33-16(2)22(29)24-18-8-10-19(11-9-18)28(30)31/h3-13,16H,14H2,1-2H3,(H,24,29)
InChIKeyIRLPDFLVAHABNZ-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.92
Rot. Bonds8

About 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 112785688) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
PubChem CID112785688
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
SMILESCc1occc1-c1nnc(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1
InChIInChI=1S/C23H21N5O4S/c1-15-20(12-13-32-15)21-25-26-23(27(21)14-17-6-4-3-5-7-17)33-16(2)22(29)24-18-8-10-19(11-9-18)28(30)31/h3-13,16H,14H2,1-2H3,(H,24,29)
InChIKeyIRLPDFLVAHABNZ-UHFFFAOYSA-N
XLogP4.92
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 135627165
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141128
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 55418512
(2S)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7651738
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7651552
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591520
N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42964705
(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40794687
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586072
N-benzyl-2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458827
2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3168284

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (CID 112785688) is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is Cc1occc1-c1nnc(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?
The InChIKey is IRLPDFLVAHABNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-15-20(12-13-32-15)21-25-26-23(27(21)14-17-6-4-3-5-7-17)33-16(2)22(29)24-18-8-10-19(11-9-18)28(30)31/h3-13,16H,14H2,1-2H3,(H,24,29).
What are the key properties of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 463.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 112785688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).