N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H14N6O4S — CID 2979105

IUPACN-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N6O4S/c1-26-11-2-3-12(13(8-11)22(24)25)18-14(23)9-27-16-19-15(20-21-16)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyVJCFQUJVJCHNHY-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.51
Rot. Bonds7

About N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2979105) has the molecular formula C16H14N6O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2979105
Molecular FormulaC16H14N6O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N6O4S/c1-26-11-2-3-12(13(8-11)22(24)25)18-14(23)9-27-16-19-15(20-21-16)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyVJCFQUJVJCHNHY-UHFFFAOYSA-N
XLogP2.51
TPSA135.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide 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 N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2979105) is N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VJCFQUJVJCHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4S/c1-26-11-2-3-12(13(8-11)22(24)25)18-14(23)9-27-16-19-15(20-21-16)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 386.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2979105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).