2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide

C21H28ClN5O3S2 — CID 24628239

IUPAC2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(c1nnc(SCC(=O)N(C2CC2)C2CCS(=O)(=O)C2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C21H28ClN5O3S2/c1-14(25(2)3)20-23-24-21(27(20)17-6-4-15(22)5-7-17)31-12-19(28)26(16-8-9-16)18-10-11-32(29,30)13-18/h4-7,14,16,18H,8-13H2,1-3H3
InChIKeyGYZMGABYLPTSDG-UHFFFAOYSA-N
MW498.07 g/mol
LogP2.81
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 24628239) has the molecular formula C21H28ClN5O3S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID24628239
Molecular FormulaC21H28ClN5O3S2
Molecular Weight498.07 g/mol
Exact Mass497.13
IUPAC Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(c1nnc(SCC(=O)N(C2CC2)C2CCS(=O)(=O)C2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C21H28ClN5O3S2/c1-14(25(2)3)20-23-24-21(27(20)17-6-4-15(22)5-7-17)31-12-19(28)26(16-8-9-16)18-10-11-32(29,30)13-18/h4-7,14,16,18H,8-13H2,1-3H3
InChIKeyGYZMGABYLPTSDG-UHFFFAOYSA-N
XLogP2.81
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3877999
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4881744
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51637974
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 55309843
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 42978828
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 30471534
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 41156217
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2483592
2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 98418700

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 24628239) is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide is CC(c1nnc(SCC(=O)N(C2CC2)C2CCS(=O)(=O)C2)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is GYZMGABYLPTSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S2/c1-14(25(2)3)20-23-24-21(27(20)17-6-4-15(22)5-7-17)31-12-19(28)26(16-8-9-16)18-10-11-32(29,30)13-18/h4-7,14,16,18H,8-13H2,1-3H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 498.07 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 24628239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).