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

C16H20N4O3S2 — CID 3989418

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1Cc1ccccc1
InChIInChI=1S/C16H20N4O3S2/c1-12-18-19-16(20(12)9-13-5-3-2-4-6-13)24-10-15(21)17-14-7-8-25(22,23)11-14/h2-6,14H,7-11H2,1H3,(H,17,21)
InChIKeyUPXTTZNZFWOEMI-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.03
Rot. Bonds6

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3989418) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3989418
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1Cc1ccccc1
InChIInChI=1S/C16H20N4O3S2/c1-12-18-19-16(20(12)9-13-5-3-2-4-6-13)24-10-15(21)17-14-7-8-25(22,23)11-14/h2-6,14H,7-11H2,1H3,(H,17,21)
InChIKeyUPXTTZNZFWOEMI-UHFFFAOYSA-N
XLogP1.03
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3989418) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is UPXTTZNZFWOEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-12-18-19-16(20(12)9-13-5-3-2-4-6-13)24-10-15(21)17-14-7-8-25(22,23)11-14/h2-6,14H,7-11H2,1H3,(H,17,21).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 380.50 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3989418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).