N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23FN4O2S — CID 54575660

IUPACN-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3F)n2C)cc1
InChIInChI=1S/C21H23FN4O2S/c1-4-11-28-16-8-6-15(7-9-16)20-24-25-21(26(20)3)29-13-19(27)23-18-12-14(2)5-10-17(18)22/h5-10,12H,4,11,13H2,1-3H3,(H,23,27)
InChIKeyKQKDGTZSABCRAH-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.45
Rot. Bonds8

About N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 54575660) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID54575660
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC NameN-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3F)n2C)cc1
InChIInChI=1S/C21H23FN4O2S/c1-4-11-28-16-8-6-15(7-9-16)20-24-25-21(26(20)3)29-13-19(27)23-18-12-14(2)5-10-17(18)22/h5-10,12H,4,11,13H2,1-3H3,(H,23,27)
InChIKeyKQKDGTZSABCRAH-UHFFFAOYSA-N
XLogP4.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 19732559
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3996618
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 17270943
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 37056388
N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197190
N-(3-fluoro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126177113
2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17307388
N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17379418
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518765
N-(2,4-dimethylphenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076945

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 54575660) is N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3F)n2C)cc1.
What is the InChIKey of N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KQKDGTZSABCRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-4-11-28-16-8-6-15(7-9-16)20-24-25-21(26(20)3)29-13-19(27)23-18-12-14(2)5-10-17(18)22/h5-10,12H,4,11,13H2,1-3H3,(H,23,27).
What are the key properties of N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methylphenyl)-2-[[4-methyl-5-(4-propoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 54575660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).