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

C21H23ClN4OS — CID 7690271

IUPAC2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)cc1C
InChIInChI=1S/C21H23ClN4OS/c1-13-9-10-16(11-14(13)2)15(3)23-19(27)12-28-21-25-24-20(26(21)4)17-7-5-6-8-18(17)22/h5-11,15H,12H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeySLQFQCRLWGCHEB-HNNXBMFYSA-N
MW414.96 g/mol
LogP4.72
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide (PubChem CID 7690271) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
PubChem CID7690271
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)cc1C
InChIInChI=1S/C21H23ClN4OS/c1-13-9-10-16(11-14(13)2)15(3)23-19(27)12-28-21-25-24-20(26(21)4)17-7-5-6-8-18(17)22/h5-11,15H,12H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeySLQFQCRLWGCHEB-HNNXBMFYSA-N
XLogP4.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416343
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46661799
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
CID 55402196
2-(2-chlorophenyl)sulfanyl-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7760987
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 78863259
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 97088747
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 71905399
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2944951
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2042960
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide (CID 7690271) is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)cc1C.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
The InChIKey is SLQFQCRLWGCHEB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-13-9-10-16(11-14(13)2)15(3)23-19(27)12-28-21-25-24-20(26(21)4)17-7-5-6-8-18(17)22/h5-11,15H,12H2,1-4H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide?
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide has a molecular weight of 414.96 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 7690271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).