2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

C20H19F2N5O2S — CID 25239307

IUPAC2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)c(F)c1
InChIInChI=1S/C20H19F2N5O2S/c1-12-7-8-16(14(22)9-12)24-19(29)11-30-20-26-25-17(27(20)2)10-18(28)23-15-6-4-3-5-13(15)21/h3-9H,10-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyLEHPFHIOILWZQV-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.31
Rot. Bonds7

About 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide

2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 25239307) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID25239307
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)c(F)c1
InChIInChI=1S/C20H19F2N5O2S/c1-12-7-8-16(14(22)9-12)24-19(29)11-30-20-26-25-17(27(20)2)10-18(28)23-15-6-4-3-5-13(15)21/h3-9H,10-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyLEHPFHIOILWZQV-UHFFFAOYSA-N
XLogP3.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3895359
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4261458
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3946826
N-(2-fluoro-4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16511362
2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4541713
2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 6495476
N-(2-fluorophenyl)-2-[4-methyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7369990
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 6495603
N-(2-fluorophenyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500604
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4537609

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide (CID 25239307) is 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)c(F)c1.
What is the InChIKey of 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is LEHPFHIOILWZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-12-7-8-16(14(22)9-12)24-19(29)11-30-20-26-25-17(27(20)2)10-18(28)23-15-6-4-3-5-13(15)21/h3-9H,10-11H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide?
2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 431.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 25239307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).