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

C20H21FN4O2S — CID 41137830

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C20H21FN4O2S/c1-13(14-8-5-7-11-17(14)27-3)22-18(26)12-28-20-24-23-19(25(20)2)15-9-4-6-10-16(15)21/h4-11,13H,12H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyVKHRGCLWCIUDJJ-ZDUSSCGKSA-N
MW400.48 g/mol
LogP3.60
Rot. Bonds7

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

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 41137830) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
PubChem CID41137830
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C20H21FN4O2S/c1-13(14-8-5-7-11-17(14)27-3)22-18(26)12-28-20-24-23-19(25(20)2)15-9-4-6-10-16(15)21/h4-11,13H,12H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyVKHRGCLWCIUDJJ-ZDUSSCGKSA-N
XLogP3.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 41188169
methyl (2S,3S)-2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 9340993
2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9341070
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40920211
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 78797904
N-[1-(2,4-difluorophenyl)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784157
N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46526341
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4559004
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897385
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide (CID 41137830) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide is COc1ccccc1[C@H](C)NC(=O)CSc1nnc(-c2ccccc2F)n1C.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is VKHRGCLWCIUDJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-13(14-8-5-7-11-17(14)27-3)22-18(26)12-28-20-24-23-19(25(20)2)15-9-4-6-10-16(15)21/h4-11,13H,12H2,1-3H3,(H,22,26)/t13-/m0/s1.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 400.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 41137830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).