N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C16H20N4O4S2 — CID 2999358

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H20N4O4S2/c1-19(13-7-8-26(22,23)10-13)15(21)9-25-16-18-17-11-20(16)12-3-5-14(24-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3
InChIKeyDFZCUFBOHYRILQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.01
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 2999358) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID2999358
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H20N4O4S2/c1-19(13-7-8-26(22,23)10-13)15(21)9-25-16-18-17-11-20(16)12-3-5-14(24-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3
InChIKeyDFZCUFBOHYRILQ-UHFFFAOYSA-N
XLogP1.01
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 8787283
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 51184209
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 25337755
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 25340289
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7556449
N-butyl-N-ethyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78812359
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37492503
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
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 46546350

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 2999358) is N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is COc1ccc(-n2cnnc2SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is DFZCUFBOHYRILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-19(13-7-8-26(22,23)10-13)15(21)9-25-16-18-17-11-20(16)12-3-5-14(24-2)6-4-12/h3-6,11,13H,7-10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 396.49 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2999358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).