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

C20H22FN5O2S — CID 1076909

IUPAC2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2S/c1-3-26-18(12-22-15-8-10-17(28-2)11-9-15)24-25-20(26)29-13-19(27)23-16-6-4-14(21)5-7-16/h4-11,22H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyPEDFQDMVUMJFDF-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.79
Rot. Bonds9

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

2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 1076909) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID1076909
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2S/c1-3-26-18(12-22-15-8-10-17(28-2)11-9-15)24-25-20(26)29-13-19(27)23-16-6-4-14(21)5-7-16/h4-11,22H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyPEDFQDMVUMJFDF-UHFFFAOYSA-N
XLogP3.79
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 1076909) is 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is PEDFQDMVUMJFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-3-26-18(12-22-15-8-10-17(28-2)11-9-15)24-25-20(26)29-13-19(27)23-16-6-4-14(21)5-7-16/h4-11,22H,3,12-13H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 415.49 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1076909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).