N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

C21H22FN5O2S — CID 126182525

IUPACN-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccccc2F)c1=S
InChIInChI=1S/C21H22FN5O2S/c1-3-26-18(12-23-20(29)15-9-5-4-8-14(15)2)25-27(21(26)30)13-19(28)24-17-11-7-6-10-16(17)22/h4-11H,3,12-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyZEFSOSGVWPJTPH-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.45
Rot. Bonds7

About N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126182525) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
PubChem CID126182525
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccccc2F)c1=S
InChIInChI=1S/C21H22FN5O2S/c1-3-26-18(12-23-20(29)15-9-5-4-8-14(15)2)25-27(21(26)30)13-19(28)24-17-11-7-6-10-16(17)22/h4-11H,3,12-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyZEFSOSGVWPJTPH-UHFFFAOYSA-N
XLogP3.45
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126157274
N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126162398
N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126162379
N-[[4-ethyl-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126167240
2-methyl-N-[[4-methyl-1-[2-(4-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166746
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662431
N-[[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126063094
2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126178839
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126357896
N-[2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3880300
N-[(1-ethylpyrazol-3-yl)methyl]-2-methylbenzamide
CID 4865656

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126182525) is N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccccc2F)c1=S.
What is the InChIKey of N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The InChIKey is ZEFSOSGVWPJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-3-26-18(12-23-20(29)15-9-5-4-8-14(15)2)25-27(21(26)30)13-19(28)24-17-11-7-6-10-16(17)22/h4-11H,3,12-13H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 427.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126182525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).