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

C14H17N5O4S — CID 3147136

IUPAC2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCOCCn1c(C)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O4S/c1-10-16-17-14(18(10)7-8-23-2)24-9-13(20)15-11-5-3-4-6-12(11)19(21)22/h3-6H,7-9H2,1-2H3,(H,15,20)
InChIKeyDRBPVSJZALCCLJ-UHFFFAOYSA-N
MW351.39 g/mol
LogP1.87
Rot. Bonds8

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

2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 3147136) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID3147136
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Name2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCOCCn1c(C)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O4S/c1-10-16-17-14(18(10)7-8-23-2)24-9-13(20)15-11-5-3-4-6-12(11)19(21)22/h3-6H,7-9H2,1-2H3,(H,15,20)
InChIKeyDRBPVSJZALCCLJ-UHFFFAOYSA-N
XLogP1.87
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 3147136) is 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is COCCn1c(C)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is DRBPVSJZALCCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-10-16-17-14(18(10)7-8-23-2)24-9-13(20)15-11-5-3-4-6-12(11)19(21)22/h3-6H,7-9H2,1-2H3,(H,15,20).
What are the key properties of 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 351.39 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3147136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).