3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C15H16N6O2S — CID 166243481

IUPAC3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCn1cc([C@@H]2OCC[C@H]2/C=N/n2c(-c3ccco3)n[nH]c2=S)cn1
InChIInChI=1S/C15H16N6O2S/c1-20-9-11(8-16-20)13-10(4-6-23-13)7-17-21-14(18-19-15(21)24)12-3-2-5-22-12/h2-3,5,7-10,13H,4,6H2,1H3,(H,19,24)/b17-7+/t10-,13+/m0/s1
InChIKeyCGLUJADKWVSTBY-VJUWEASZSA-N
MW344.40 g/mol
LogP2.55
Rot. Bonds4

About 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 166243481) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID166243481
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCn1cc([C@@H]2OCC[C@H]2/C=N/n2c(-c3ccco3)n[nH]c2=S)cn1
InChIInChI=1S/C15H16N6O2S/c1-20-9-11(8-16-20)13-10(4-6-23-13)7-17-21-14(18-19-15(21)24)12-3-2-5-22-12/h2-3,5,7-10,13H,4,6H2,1H3,(H,19,24)/b17-7+/t10-,13+/m0/s1
InChIKeyCGLUJADKWVSTBY-VJUWEASZSA-N
XLogP2.55
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 166243481) is 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cn1cc([C@@H]2OCC[C@H]2/C=N/n2c(-c3ccco3)n[nH]c2=S)cn1.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CGLUJADKWVSTBY-VJUWEASZSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-20-9-11(8-16-20)13-10(4-6-23-13)7-17-21-14(18-19-15(21)24)12-3-2-5-22-12/h2-3,5,7-10,13H,4,6H2,1H3,(H,19,24)/b17-7+/t10-,13+/m0/s1.
What are the key properties of 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 166243481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).