N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H12N6O4S — CID 4014884

IUPACN-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H12N6O4S/c15-6-8-5-10(20(23)24)3-4-11(8)16-12(21)7-25-14-18-17-13(22)19(14)9-1-2-9/h3-5,9H,1-2,7H2,(H,16,21)(H,17,22)
InChIKeyUCVPMZNRVGNZEU-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.42
Rot. Bonds6

About N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4014884) has the molecular formula C14H12N6O4S and a molecular weight of 360.36 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4014884
Molecular FormulaC14H12N6O4S
Molecular Weight360.36 g/mol
Exact Mass360.06
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H12N6O4S/c15-6-8-5-10(20(23)24)3-4-11(8)16-12(21)7-25-14-18-17-13(22)19(14)9-1-2-9/h3-5,9H,1-2,7H2,(H,16,21)(H,17,22)
InChIKeyUCVPMZNRVGNZEU-UHFFFAOYSA-N
XLogP1.42
TPSA146.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.42
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-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-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-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4014884) is N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UCVPMZNRVGNZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O4S/c15-6-8-5-10(20(23)24)3-4-11(8)16-12(21)7-25-14-18-17-13(22)19(14)9-1-2-9/h3-5,9H,1-2,7H2,(H,16,21)(H,17,22).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 360.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4014884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).