N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H11N5O4S — CID 2566598

IUPACN-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H11N5O4S/c1-20-9-3-2-7(16(18)19)4-8(9)14-10(17)5-21-11-12-6-13-15-11/h2-4,6H,5H2,1H3,(H,14,17)(H,12,13,15)
InChIKeyLXNUAYVLMMIJOL-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.45
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2566598) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2566598
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H11N5O4S/c1-20-9-3-2-7(16(18)19)4-8(9)14-10(17)5-21-11-12-6-13-15-11/h2-4,6H,5H2,1H3,(H,14,17)(H,12,13,15)
InChIKeyLXNUAYVLMMIJOL-UHFFFAOYSA-N
XLogP1.45
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 15945326
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
N-(2-methoxy-5-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468662
N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687765
N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686395
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
N-(4-methoxy-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9458130
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4879934
N-(2-methoxy-5-nitrophenyl)-2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3887449
2-(4-fluoroanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9098658
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4789523
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2566598) is N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is LXNUAYVLMMIJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c1-20-9-3-2-7(16(18)19)4-8(9)14-10(17)5-21-11-12-6-13-15-11/h2-4,6H,5H2,1H3,(H,14,17)(H,12,13,15).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 309.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2566598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).