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

C18H23ClN4O4S2 — CID 4031513

IUPAC2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O4S2/c1-27-9-2-8-23-17(13-3-5-14(19)6-4-13)21-22-18(23)28-11-16(24)20-15-7-10-29(25,26)12-15/h3-6,15H,2,7-12H2,1H3,(H,20,24)
InChIKeyQRVLWAKBQQAFPE-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.03
Rot. Bonds9

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

2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4031513) has the molecular formula C18H23ClN4O4S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4031513
Molecular FormulaC18H23ClN4O4S2
Molecular Weight458.99 g/mol
Exact Mass458.08
IUPAC Name2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O4S2/c1-27-9-2-8-23-17(13-3-5-14(19)6-4-13)21-22-18(23)28-11-16(24)20-15-7-10-29(25,26)12-15/h3-6,15H,2,7-12H2,1H3,(H,20,24)
InChIKeyQRVLWAKBQQAFPE-UHFFFAOYSA-N
XLogP2.03
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5198713
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3895178
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3957928
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3989418
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008927
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4826893
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3644704
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3690649
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4208832
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4280222

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4031513) is 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is COCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is QRVLWAKBQQAFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S2/c1-27-9-2-8-23-17(13-3-5-14(19)6-4-13)21-22-18(23)28-11-16(24)20-15-7-10-29(25,26)12-15/h3-6,15H,2,7-12H2,1H3,(H,20,24).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 458.99 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4031513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).