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

C15H19N5O5S — CID 4780144

IUPAC2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H19N5O5S/c1-10-6-12(20(22)23)13(25-3)7-11(10)17-14(21)8-26-15-18-16-9-19(15)4-5-24-2/h6-7,9H,4-5,8H2,1-3H3,(H,17,21)
InChIKeyVJQKHPGJBZKQMM-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.88
Rot. Bonds9

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

2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 4780144) has the molecular formula C15H19N5O5S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID4780144
Molecular FormulaC15H19N5O5S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC Name2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H19N5O5S/c1-10-6-12(20(22)23)13(25-3)7-11(10)17-14(21)8-26-15-18-16-9-19(15)4-5-24-2/h6-7,9H,4-5,8H2,1-3H3,(H,17,21)
InChIKeyVJQKHPGJBZKQMM-UHFFFAOYSA-N
XLogP1.88
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.88
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 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 4780144) is 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COCCn1cnnc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is VJQKHPGJBZKQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O5S/c1-10-6-12(20(22)23)13(25-3)7-11(10)17-14(21)8-26-15-18-16-9-19(15)4-5-24-2/h6-7,9H,4-5,8H2,1-3H3,(H,17,21).
What are the key properties of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 381.41 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 4780144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).