2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

C22H24FN5O2S — CID 17019223

IUPAC2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C22H24FN5O2S/c1-22(2,3)25-20(30)14-31-21-27-26-18(28(21)15-9-5-4-6-10-15)13-19(29)24-17-12-8-7-11-16(17)23/h4-12H,13-14H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyOKHXNZLOGJYHDP-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.59
Rot. Bonds7

About 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 17019223) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID17019223
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C22H24FN5O2S/c1-22(2,3)25-20(30)14-31-21-27-26-18(28(21)15-9-5-4-6-10-15)13-19(29)24-17-12-8-7-11-16(17)23/h4-12H,13-14H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyOKHXNZLOGJYHDP-UHFFFAOYSA-N
XLogP3.59
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17337431
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide
CID 46288517
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
N-(2-fluorophenyl)-2-[[5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4529363
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042704
methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17137075
2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 25239307
N-tert-butyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445320
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17137060

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (CID 17019223) is 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is CC(C)(C)NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is OKHXNZLOGJYHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-22(2,3)25-20(30)14-31-21-27-26-18(28(21)15-9-5-4-6-10-15)13-19(29)24-17-12-8-7-11-16(17)23/h4-12H,13-14H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 441.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 17019223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).