N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H18N4O3S — CID 8580554

IUPACN-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@@H](C)c2ccco2)n[nH]c1=O
InChIInChI=1S/C13H18N4O3S/c1-3-6-17-12(19)15-16-13(17)21-8-11(18)14-9(2)10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1
InChIKeyCZGDHHWPZVKHDP-VIFPVBQESA-N
MW310.38 g/mol
LogP1.54
Rot. Bonds7

About N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8580554) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8580554
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC NameN-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@@H](C)c2ccco2)n[nH]c1=O
InChIInChI=1S/C13H18N4O3S/c1-3-6-17-12(19)15-16-13(17)21-8-11(18)14-9(2)10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1
InChIKeyCZGDHHWPZVKHDP-VIFPVBQESA-N
XLogP1.54
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8580554) is N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N[C@@H](C)c2ccco2)n[nH]c1=O.
What is the InChIKey of N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CZGDHHWPZVKHDP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-6-17-12(19)15-16-13(17)21-8-11(18)14-9(2)10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 310.38 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(furan-2-yl)ethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8580554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).