2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide

C21H23ClN4OS — CID 7296871

IUPAC2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2[C@H](C)NC(=O)CCl)cc1
InChIInChI=1S/C21H23ClN4OS/c1-14-7-9-18(10-8-14)26-20(16(3)23-19(27)12-22)24-25-21(26)28-13-17-6-4-5-15(2)11-17/h4-11,16H,12-13H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyLKLSZVVEVYIOMK-INIZCTEOSA-N
MW414.96 g/mol
LogP4.59
Rot. Bonds7

About 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide

2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 7296871) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID7296871
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2[C@H](C)NC(=O)CCl)cc1
InChIInChI=1S/C21H23ClN4OS/c1-14-7-9-18(10-8-14)26-20(16(3)23-19(27)12-22)24-25-21(26)28-13-17-6-4-5-15(2)11-17/h4-11,16H,12-13H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyLKLSZVVEVYIOMK-INIZCTEOSA-N
XLogP4.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylacetamide
CID 4270298
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]heptanamide
CID 3448657
4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745907
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
CID 3956188
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42753347
3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide
CID 42745918
N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42748662
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide
CID 42746189
1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746808
2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 3998040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide (CID 7296871) is 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide is Cc1ccc(-n2c(SCc3cccc(C)c3)nnc2[C@H](C)NC(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is LKLSZVVEVYIOMK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-14-7-9-18(10-8-14)26-20(16(3)23-19(27)12-22)24-25-21(26)28-13-17-6-4-5-15(2)11-17/h4-11,16H,12-13H2,1-3H3,(H,23,27)/t16-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?
2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 414.96 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 7296871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).