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

C19H19N5O4S — CID 8634772

IUPACN-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(COc2ccccc2C)n1
InChIInChI=1S/C19H19N5O4S/c1-12-5-3-4-6-16(12)28-10-17-21-19(23-22-17)29-11-18(25)20-15-8-7-14(24(26)27)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyGBNZWVRCNSDXHA-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.64
Rot. Bonds8

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

N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8634772) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8634772
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(COc2ccccc2C)n1
InChIInChI=1S/C19H19N5O4S/c1-12-5-3-4-6-16(12)28-10-17-21-19(23-22-17)29-11-18(25)20-15-8-7-14(24(26)27)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyGBNZWVRCNSDXHA-UHFFFAOYSA-N
XLogP3.64
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.64
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

2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8634972
N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378691
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8893357
N-(3-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634928
N-(3-acetylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2549427
N-(3-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803483
N-benzyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634955
N-(2-cyanoethyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634792
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3165677
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4297123
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555285

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8634772) is N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(COc2ccccc2C)n1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GBNZWVRCNSDXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-12-5-3-4-6-16(12)28-10-17-21-19(23-22-17)29-11-18(25)20-15-8-7-14(24(26)27)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8634772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).