N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide

C24H21N5O3S2 — CID 5160038

IUPACN-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N5O3S2/c30-23(17-33-21-9-5-2-6-10-21)25-15-22-26-27-24(34-16-18-7-3-1-4-8-18)28(22)19-11-13-20(14-12-19)29(31)32/h1-14H,15-17H2,(H,25,30)
InChIKeyVWUKZEJGOPTFQN-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.88
Rot. Bonds10

About N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide

N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide (PubChem CID 5160038) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide
PubChem CID5160038
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC NameN-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N5O3S2/c30-23(17-33-21-9-5-2-6-10-21)25-15-22-26-27-24(34-16-18-7-3-1-4-8-18)28(22)19-11-13-20(14-12-19)29(31)32/h1-14H,15-17H2,(H,25,30)
InChIKeyVWUKZEJGOPTFQN-UHFFFAOYSA-N
XLogP4.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.88
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'}

Analyze N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanecarboxamide
CID 4555167
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-chlorophenoxy)acetamide
CID 3985681
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42746236
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 42746889
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746264
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4692714
ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
CID 3878119
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea
CID 42746887
N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012893
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 42756185
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
3,3-dimethyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 1064935

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide (CID 5160038) is N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide?
The InChIKey is VWUKZEJGOPTFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c30-23(17-33-21-9-5-2-6-10-21)25-15-22-26-27-24(34-16-18-7-3-1-4-8-18)28(22)19-11-13-20(14-12-19)29(31)32/h1-14H,15-17H2,(H,25,30).
What are the key properties of N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide?
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide has a molecular weight of 491.60 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 5160038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).