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

C20H18FN5O4S — CID 2226946

IUPAC2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN5O4S/c1-2-25-18(11-19(28)22-15-8-6-14(21)7-9-15)23-24-20(25)31-12-17(27)13-4-3-5-16(10-13)26(29)30/h3-10H,2,11-12H2,1H3,(H,22,28)
InChIKeyVESCVUVHZFDYFX-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.50
Rot. Bonds9

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

2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 2226946) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
PubChem CID2226946
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC Name2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN5O4S/c1-2-25-18(11-19(28)22-15-8-6-14(21)7-9-15)23-24-20(25)31-12-17(27)13-4-3-5-16(10-13)26(29)30/h3-10H,2,11-12H2,1H3,(H,22,28)
InChIKeyVESCVUVHZFDYFX-UHFFFAOYSA-N
XLogP3.50
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.50
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-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide (CID 2226946) is 2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide is CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is VESCVUVHZFDYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-2-25-18(11-19(28)22-15-8-6-14(21)7-9-15)23-24-20(25)31-12-17(27)13-4-3-5-16(10-13)26(29)30/h3-10H,2,11-12H2,1H3,(H,22,28).
What are the key properties of 2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide?
2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 443.46 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2226946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).