N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20ClFN4OS — CID 46526341

IUPACN-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(NC(=O)CSc1nnc(-c2ccccc2F)n1C)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClFN4OS/c1-3-17(13-8-10-14(21)11-9-13)23-18(27)12-28-20-25-24-19(26(20)2)15-6-4-5-7-16(15)22/h4-11,17H,3,12H2,1-2H3,(H,23,27)
InChIKeyKDELQZZABVAZEU-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.63
Rot. Bonds7

About N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46526341) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46526341
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC NameN-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(NC(=O)CSc1nnc(-c2ccccc2F)n1C)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClFN4OS/c1-3-17(13-8-10-14(21)11-9-13)23-18(27)12-28-20-25-24-19(26(20)2)15-6-4-5-7-16(15)22/h4-11,17H,3,12H2,1-2H3,(H,23,27)
InChIKeyKDELQZZABVAZEU-UHFFFAOYSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029147
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 41137830
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 7416388
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784474
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8538530
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7870077
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2680251
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2680239
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9268137
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 27942630
N-[1-(4-chlorophenyl)propyl]-2-(2-fluorophenyl)acetamide
CID 18158661

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46526341) is N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(NC(=O)CSc1nnc(-c2ccccc2F)n1C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KDELQZZABVAZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c1-3-17(13-8-10-14(21)11-9-13)23-18(27)12-28-20-25-24-19(26(20)2)15-6-4-5-7-16(15)22/h4-11,17H,3,12H2,1-2H3,(H,23,27).
What are the key properties of N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.93 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46526341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).