(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

C20H21ClN4OS — CID 7690405

IUPAC(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H21ClN4OS/c1-14(19(26)24(2)13-15-9-5-4-6-10-15)27-20-23-22-18(25(20)3)16-11-7-8-12-17(16)21/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChIKeyQCHPJHQXWBTNTC-AWEZNQCLSA-N
MW400.94 g/mol
LogP4.27
Rot. Bonds6

About (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 7690405) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
PubChem CID7690405
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H21ClN4OS/c1-14(19(26)24(2)13-15-9-5-4-6-10-15)27-20-23-22-18(25(20)3)16-11-7-8-12-17(16)21/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChIKeyQCHPJHQXWBTNTC-AWEZNQCLSA-N
XLogP4.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide with MolForge

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Related Compounds

(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8600805
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7690545
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8522199
N-benzyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764675
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 41089151
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
CID 78763589
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 42969549
(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787138
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43028353
N,N-dibenzyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16518713

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 7690405) is (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is QCHPJHQXWBTNTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-14(19(26)24(2)13-15-9-5-4-6-10-15)27-20-23-22-18(25(20)3)16-11-7-8-12-17(16)21/h4-12,14H,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 400.94 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 7690405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).