4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione

C9H11N3OS — CID 61472377

IUPAC4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1ccco1)n1cn[nH]c1=S
InChIInChI=1S/C9H11N3OS/c1-7(5-8-3-2-4-13-8)12-6-10-11-9(12)14/h2-4,6-7H,5H2,1H3,(H,11,14)
InChIKeyKERDLOVZUSBKDM-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.34
Rot. Bonds3

About 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione

4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 61472377) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID61472377
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1ccco1)n1cn[nH]c1=S
InChIInChI=1S/C9H11N3OS/c1-7(5-8-3-2-4-13-8)12-6-10-11-9(12)14/h2-4,6-7H,5H2,1H3,(H,11,14)
InChIKeyKERDLOVZUSBKDM-UHFFFAOYSA-N
XLogP2.34
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-[1-(furan-2-yl)propan-2-yl]imidazol-4-yl]propan-1-amine
CID 104942476
3-[1-(furan-2-yl)propan-2-yl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138432
3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
CID 115551754
5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115469957
4-[1-(furan-2-yl)propan-2-yl]piperazine-2,6-dione
CID 63789266
5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115508228
2-(furan-2-yl)ethane-1,1-diol
CID 156698008
1-(furan-2-yl)-N-[1-(furan-2-yl)propan-2-yl]propan-2-amine
CID 55179966
1-[1-(furan-2-yl)propan-2-yl]-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112599751
1-(furan-2-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 43783211
11-[1-(furan-2-yl)propan-2-yl]-7,11-diazaspiro[5.6]dodecane
CID 64942841
2-(2-ethylbutyl)furan
CID 68844643

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione (CID 61472377) is 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione is CC(Cc1ccco1)n1cn[nH]c1=S.
What is the InChIKey of 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KERDLOVZUSBKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-7(5-8-3-2-4-13-8)12-6-10-11-9(12)14/h2-4,6-7H,5H2,1H3,(H,11,14).
What are the key properties of 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 209.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61472377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).