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

C21H22ClFN4OS — CID 27953629

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C21H22ClFN4OS/c1-3-26(13-15-6-5-7-18(23)12-15)19(28)14-29-21-25-24-20(27(21)4-2)16-8-10-17(22)11-9-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyCTACJFMNSIOWOA-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.90
Rot. Bonds8

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 27953629) has the molecular formula C21H22ClFN4OS and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID27953629
Molecular FormulaC21H22ClFN4OS
Molecular Weight432.95 g/mol
Exact Mass432.12
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C21H22ClFN4OS/c1-3-26(13-15-6-5-7-18(23)12-15)19(28)14-29-21-25-24-20(27(21)4-2)16-8-10-17(22)11-9-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyCTACJFMNSIOWOA-UHFFFAOYSA-N
XLogP4.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

N-ethyl-N-[(3-fluorophenyl)methyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78812608
N-benzyl-N-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7555954
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8860215
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17482666
N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421151
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
N-benzyl-N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55304463
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34705729
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60563776

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide (CID 27953629) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide is CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is CTACJFMNSIOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4OS/c1-3-26(13-15-6-5-7-18(23)12-15)19(28)14-29-21-25-24-20(27(21)4-2)16-8-10-17(22)11-9-16/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 432.95 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 27953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).