N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H20N4O3S2 — CID 7557118

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O3S2/c1-11-3-5-12(6-4-11)15-17-16(19-18-15)24-9-14(21)20(2)13-7-8-25(22,23)10-13/h3-6,13H,7-10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyZUXIJTAOADRQFU-ZDUSSCGKSA-N
MW380.50 g/mol
LogP1.52
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7557118) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7557118
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O3S2/c1-11-3-5-12(6-4-11)15-17-16(19-18-15)24-9-14(21)20(2)13-7-8-25(22,23)10-13/h3-6,13H,7-10H2,1-2H3,(H,17,18,19)/t13-/m0/s1
InChIKeyZUXIJTAOADRQFU-ZDUSSCGKSA-N
XLogP1.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908436
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723392
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3498639
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 5022727
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896655
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2446424
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730552
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2421647
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 32711050
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4020913

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7557118) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n[nH]2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZUXIJTAOADRQFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-11-3-5-12(6-4-11)15-17-16(19-18-15)24-9-14(21)20(2)13-7-8-25(22,23)10-13/h3-6,13H,7-10H2,1-2H3,(H,17,18,19)/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 380.50 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7557118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).