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

C16H14N6O4S — CID 3144508

IUPACN-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1cccnc1
InChIInChI=1S/C16H14N6O4S/c1-26-14-7-11(22(24)25)4-5-13(14)19-15(23)9-27-16-20-18-10-21(16)12-3-2-6-17-8-12/h2-8,10H,9H2,1H3,(H,19,23)
InChIKeyXIFZNEUFBOBFKV-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.31
Rot. Bonds7

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

N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3144508) has the molecular formula C16H14N6O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3144508
Molecular FormulaC16H14N6O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1cccnc1
InChIInChI=1S/C16H14N6O4S/c1-26-14-7-11(22(24)25)4-5-13(14)19-15(23)9-27-16-20-18-10-21(16)12-3-2-6-17-8-12/h2-8,10H,9H2,1H3,(H,19,23)
InChIKeyXIFZNEUFBOBFKV-UHFFFAOYSA-N
XLogP2.31
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3144508) is N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1cccnc1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XIFZNEUFBOBFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4S/c1-26-14-7-11(22(24)25)4-5-13(14)19-15(23)9-27-16-20-18-10-21(16)12-3-2-6-17-8-12/h2-8,10H,9H2,1H3,(H,19,23).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 386.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3144508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).