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

C17H24N4O4S2 — CID 16513506

IUPAC2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC(C)Cn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nnc1-c1ccco1
InChIInChI=1S/C17H24N4O4S2/c1-12(2)9-21-15(13-5-4-7-25-13)19-20-16(21)26-10-14(22)18-17(3)6-8-27(23,24)11-17/h4-5,7,12H,6,8-11H2,1-3H3,(H,18,22)
InChIKeySPDDNESFFLQOIV-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.98
Rot. Bonds7

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

2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16513506) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID16513506
Molecular FormulaC17H24N4O4S2
Molecular Weight412.54 g/mol
Exact Mass412.12
IUPAC Name2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC(C)Cn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nnc1-c1ccco1
InChIInChI=1S/C17H24N4O4S2/c1-12(2)9-21-15(13-5-4-7-25-13)19-20-16(21)26-10-14(22)18-17(3)6-8-27(23,24)11-17/h4-5,7,12H,6,8-11H2,1-3H3,(H,18,22)
InChIKeySPDDNESFFLQOIV-UHFFFAOYSA-N
XLogP1.98
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 40776538
N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41127579
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513700
N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513613
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16513702
N-[1-(1-adamantyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513589
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7870003
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271
N-[(2,4-dichlorophenyl)methyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2547294
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513585

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 16513506) is 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CC(C)Cn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is SPDDNESFFLQOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c1-12(2)9-21-15(13-5-4-7-25-13)19-20-16(21)26-10-14(22)18-17(3)6-8-27(23,24)11-17/h4-5,7,12H,6,8-11H2,1-3H3,(H,18,22).
What are the key properties of 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 412.54 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16513506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).