5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde

C9H11N3OS — CID 174574576

IUPAC5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde
SMILESCc1cc(C2=NC(C=S)NN2)c(C)o1
InChIInChI=1S/C9H11N3OS/c1-5-3-7(6(2)13-5)9-10-8(4-14)11-12-9/h3-4,8,11H,1-2H3,(H,10,12)
InChIKeyRSEMTRBSFXZMIR-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.08
Rot. Bonds2

About 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde

5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde (PubChem CID 174574576) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde.

Molecular Properties

Compound Name5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde
PubChem CID174574576
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde
SMILESCc1cc(C2=NC(C=S)NN2)c(C)o1
InChIInChI=1S/C9H11N3OS/c1-5-3-7(6(2)13-5)9-10-8(4-14)11-12-9/h3-4,8,11H,1-2H3,(H,10,12)
InChIKeyRSEMTRBSFXZMIR-UHFFFAOYSA-N
XLogP1.08
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde?
The IUPAC name of 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde (CID 174574576) is 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde.
What is the SMILES notation for 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde?
The canonical SMILES for 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde is Cc1cc(C2=NC(C=S)NN2)c(C)o1.
What is the InChIKey of 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde?
The InChIKey is RSEMTRBSFXZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-5-3-7(6(2)13-5)9-10-8(4-14)11-12-9/h3-4,8,11H,1-2H3,(H,10,12).
What are the key properties of 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde?
5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde has a molecular weight of 209.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde is sourced from PubChem (CID 174574576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).