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

C23H21FN4OS2 — CID 19642559

IUPAC2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C23H21FN4OS2/c1-3-28-22(17-13-30-15(2)21(17)16-9-5-4-6-10-16)26-27-23(28)31-14-20(29)25-19-12-8-7-11-18(19)24/h4-13H,3,14H2,1-2H3,(H,25,29)
InChIKeySBRRYEVLPWWLNU-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.87
Rot. Bonds7

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

2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 19642559) has the molecular formula C23H21FN4OS2 and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID19642559
Molecular FormulaC23H21FN4OS2
Molecular Weight452.58 g/mol
Exact Mass452.11
IUPAC Name2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C23H21FN4OS2/c1-3-28-22(17-13-30-15(2)21(17)16-9-5-4-6-10-16)26-27-23(28)31-14-20(29)25-19-12-8-7-11-18(19)24/h4-13H,3,14H2,1-2H3,(H,25,29)
InChIKeySBRRYEVLPWWLNU-UHFFFAOYSA-N
XLogP5.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17266853
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17307503
N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307490
N-(2-chloro-3-pyridinyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642954
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642520
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642509
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642521
2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19642949
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 3164807
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642919
2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19720926

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 19642559) is 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1csc(C)c1-c1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is SBRRYEVLPWWLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS2/c1-3-28-22(17-13-30-15(2)21(17)16-9-5-4-6-10-16)26-27-23(28)31-14-20(29)25-19-12-8-7-11-18(19)24/h4-13H,3,14H2,1-2H3,(H,25,29).
What are the key properties of 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 452.58 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 19642559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).