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

C13H15N5O4S — CID 2969987

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C13H15N5O4S/c1-3-11-15-13(17-16-11)23-7-12(19)14-9-5-4-8(22-2)6-10(9)18(20)21/h4-6H,3,7H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyGZSIHVNVZJMLIM-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.01
Rot. Bonds7

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 2969987) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID2969987
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C13H15N5O4S/c1-3-11-15-13(17-16-11)23-7-12(19)14-9-5-4-8(22-2)6-10(9)18(20)21/h4-6H,3,7H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyGZSIHVNVZJMLIM-UHFFFAOYSA-N
XLogP2.01
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 2969987) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is CCc1nc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is GZSIHVNVZJMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-3-11-15-13(17-16-11)23-7-12(19)14-9-5-4-8(22-2)6-10(9)18(20)21/h4-6H,3,7H2,1-2H3,(H,14,19)(H,15,16,17).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 337.36 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 2969987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).