N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H16N4O3S — CID 42930588

IUPACN-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(C2CCCO2)n1)NCc1ccco1
InChIInChI=1S/C13H16N4O3S/c18-11(14-7-9-3-1-5-19-9)8-21-13-15-12(16-17-13)10-4-2-6-20-10/h1,3,5,10H,2,4,6-8H2,(H,14,18)(H,15,16,17)
InChIKeyNHKXTLVNXXWAPT-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.66
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42930588) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42930588
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(C2CCCO2)n1)NCc1ccco1
InChIInChI=1S/C13H16N4O3S/c18-11(14-7-9-3-1-5-19-9)8-21-13-15-12(16-17-13)10-4-2-6-20-10/h1,3,5,10H,2,4,6-8H2,(H,14,18)(H,15,16,17)
InChIKeyNHKXTLVNXXWAPT-UHFFFAOYSA-N
XLogP1.66
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42894228
N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40901136
2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 40895432
N-cycloheptyl-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408262
N-cycloheptyl-2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408259
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
N-(2-methylbutan-2-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30409293
N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557212
N-[(2S)-butan-2-yl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408175
1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40809104
N-(furan-2-ylmethyl)-2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]acetamide
CID 47537569
N-(furan-2-ylmethyl)-2-[[5-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28977826

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42930588) is N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(C2CCCO2)n1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NHKXTLVNXXWAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c18-11(14-7-9-3-1-5-19-9)8-21-13-15-12(16-17-13)10-4-2-6-20-10/h1,3,5,10H,2,4,6-8H2,(H,14,18)(H,15,16,17).
What are the key properties of N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 308.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42930588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).