N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide

C23H21N5O3S2 — CID 42750625

IUPACN-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
SMILESCc1cccc(CSc2nnc(CNC(=O)Cc3cccs3)n2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H21N5O3S2/c1-16-4-2-5-17(12-16)15-33-23-26-25-21(14-24-22(29)13-20-6-3-11-32-20)27(23)18-7-9-19(10-8-18)28(30)31/h2-12H,13-15H2,1H3,(H,24,29)
InChIKeyFTDDHYHSQHKPLT-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.70
Rot. Bonds9

About N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide

N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 42750625) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
PubChem CID42750625
Molecular FormulaC23H21N5O3S2
Molecular Weight479.59 g/mol
Exact Mass479.11
IUPAC NameN-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide
SMILESCc1cccc(CSc2nnc(CNC(=O)Cc3cccs3)n2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H21N5O3S2/c1-16-4-2-5-17(12-16)15-33-23-26-25-21(14-24-22(29)13-20-6-3-11-32-20)27(23)18-7-9-19(10-8-18)28(30)31/h2-12H,13-15H2,1H3,(H,24,29)
InChIKeyFTDDHYHSQHKPLT-UHFFFAOYSA-N
XLogP4.70
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.70
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

N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42748662
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide
CID 42746322
2-ethyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]hexanamide
CID 42746332
4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 5178185
1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 42746916
1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 4570566
4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3964962
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide
CID 5160038
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42748658
N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 3349121
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 42746889
4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745907

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide (CID 42750625) is N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide is Cc1cccc(CSc2nnc(CNC(=O)Cc3cccs3)n2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide?
The InChIKey is FTDDHYHSQHKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-16-4-2-5-17(12-16)15-33-23-26-25-21(14-24-22(29)13-20-6-3-11-32-20)27(23)18-7-9-19(10-8-18)28(30)31/h2-12H,13-15H2,1H3,(H,24,29).
What are the key properties of N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide?
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 479.59 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42750625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).