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

C20H21ClN4OS — CID 85014048

IUPAC2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(C)C(=O)CSc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C20H21ClN4OS/c1-14(15-9-5-4-6-10-15)24(2)18(26)13-27-20-23-22-19(25(20)3)16-11-7-8-12-17(16)21/h4-12,14H,13H2,1-3H3
InChIKeyQGARPYLXOHLHSF-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.45
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide (PubChem CID 85014048) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
PubChem CID85014048
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(C)C(=O)CSc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C20H21ClN4OS/c1-14(15-9-5-4-6-10-15)24(2)18(26)13-27-20-23-22-19(25(20)3)16-11-7-8-12-17(16)21/h4-12,14H,13H2,1-3H3
InChIKeyQGARPYLXOHLHSF-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7690545
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7690528
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
CID 78865908
3-(2-chlorophenyl)-4-methyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 7690316
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8600805
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 7690578
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3929341
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2042960
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
CID 55402196

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide (CID 85014048) is 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide is CC(c1ccccc1)N(C)C(=O)CSc1nnc(-c2ccccc2Cl)n1C.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide?
The InChIKey is QGARPYLXOHLHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-14(15-9-5-4-6-10-15)24(2)18(26)13-27-20-23-22-19(25(20)3)16-11-7-8-12-17(16)21/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide?
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide has a molecular weight of 400.94 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 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-methyl-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 85014048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).