2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide

C19H18ClFN4OS — CID 51932707

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N[C@@H](C)c2cccc(F)c2)cc1Cl
InChIInChI=1S/C19H18ClFN4OS/c1-12-6-7-16(9-17(12)20)25-11-22-24-19(25)27-10-18(26)23-13(2)14-4-3-5-15(21)8-14/h3-9,11,13H,10H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyVVDSVDVYXAXUAU-ZDUSSCGKSA-N
MW404.90 g/mol
LogP4.34
Rot. Bonds6

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide (PubChem CID 51932707) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
PubChem CID51932707
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N[C@@H](C)c2cccc(F)c2)cc1Cl
InChIInChI=1S/C19H18ClFN4OS/c1-12-6-7-16(9-17(12)20)25-11-22-24-19(25)27-10-18(26)23-13(2)14-4-3-5-15(21)8-14/h3-9,11,13H,10H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyVVDSVDVYXAXUAU-ZDUSSCGKSA-N
XLogP4.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide with MolForge

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46508446
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 17441415
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42988138
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 40583352
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487727
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylpentyl)acetamide
CID 33077316
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 41426703
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24662778

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide (CID 51932707) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](C)c2cccc(F)c2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide?
The InChIKey is VVDSVDVYXAXUAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-12-6-7-16(9-17(12)20)25-11-22-24-19(25)27-10-18(26)23-13(2)14-4-3-5-15(21)8-14/h3-9,11,13H,10H2,1-2H3,(H,23,26)/t13-/m0/s1.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide has a molecular weight of 404.90 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 51932707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).