2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H16N4O2S — CID 651365

IUPAC2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCn1c(SCC(N)=O)nnc1-c1ccco1
InChIInChI=1S/C12H16N4O2S/c1-2-3-6-16-11(9-5-4-7-18-9)14-15-12(16)19-8-10(13)17/h4-5,7H,2-3,6,8H2,1H3,(H2,13,17)
InChIKeyXBPHRRBEKUARRF-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.92
Rot. Bonds7

About 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 651365) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID651365
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCn1c(SCC(N)=O)nnc1-c1ccco1
InChIInChI=1S/C12H16N4O2S/c1-2-3-6-16-11(9-5-4-7-18-9)14-15-12(16)19-8-10(13)17/h4-5,7H,2-3,6,8H2,1H3,(H2,13,17)
InChIKeyXBPHRRBEKUARRF-UHFFFAOYSA-N
XLogP1.92
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 651365) is 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCn1c(SCC(N)=O)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XBPHRRBEKUARRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-3-6-16-11(9-5-4-7-18-9)14-15-12(16)19-8-10(13)17/h4-5,7H,2-3,6,8H2,1H3,(H2,13,17).
What are the key properties of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 280.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 651365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).