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

C18H17N5O4S — CID 1140068

IUPAC2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1C
InChIInChI=1S/C18H17N5O4S/c1-22-17(14-8-3-4-9-15(14)27-2)20-21-18(22)28-11-16(24)19-12-6-5-7-13(10-12)23(25)26/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyGQSLJZKUTNPZJM-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.13
Rot. Bonds7

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

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 1140068) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID1140068
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1C
InChIInChI=1S/C18H17N5O4S/c1-22-17(14-8-3-4-9-15(14)27-2)20-21-18(22)28-11-16(24)19-12-6-5-7-13(10-12)23(25)26/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyGQSLJZKUTNPZJM-UHFFFAOYSA-N
XLogP3.13
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(3-acetamidophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7869690
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3142146
N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17388132
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422064
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19642806
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897385
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3877678
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2198141

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 1140068) is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1C.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is GQSLJZKUTNPZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-22-17(14-8-3-4-9-15(14)27-2)20-21-18(22)28-11-16(24)19-12-6-5-7-13(10-12)23(25)26/h3-10H,11H2,1-2H3,(H,19,24).
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 399.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1140068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).