3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide

C19H13N5O3S2 — CID 2570185

IUPAC3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESNC(=O)c1ccc(Sc2nnc(-c3cccs3)n2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13N5O3S2/c20-17(25)12-8-9-15(14(11-12)24(26)27)29-19-22-21-18(16-7-4-10-28-16)23(19)13-5-2-1-3-6-13/h1-11H,(H2,20,25)
InChIKeyZBGYLTDSPLPMHS-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.15
Rot. Bonds6

About 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide

3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 2570185) has the molecular formula C19H13N5O3S2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID2570185
Molecular FormulaC19H13N5O3S2
Molecular Weight423.48 g/mol
Exact Mass423.05
IUPAC Name3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESNC(=O)c1ccc(Sc2nnc(-c3cccs3)n2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13N5O3S2/c20-17(25)12-8-9-15(14(11-12)24(26)27)29-19-22-21-18(16-7-4-10-28-16)23(19)13-5-2-1-3-6-13/h1-11H,(H2,20,25)
InChIKeyZBGYLTDSPLPMHS-UHFFFAOYSA-N
XLogP4.15
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.15
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 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 2570185) is 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide is NC(=O)c1ccc(Sc2nnc(-c3cccs3)n2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is ZBGYLTDSPLPMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S2/c20-17(25)12-8-9-15(14(11-12)24(26)27)29-19-22-21-18(16-7-4-10-28-16)23(19)13-5-2-1-3-6-13/h1-11H,(H2,20,25).
What are the key properties of 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide?
3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 423.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 2570185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).