3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C13H9ClN4OS — CID 6878629

IUPAC3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccco1
InChIInChI=1S/C13H9ClN4OS/c14-10-4-1-3-9(7-10)12-16-17-13(20)18(12)15-8-11-5-2-6-19-11/h1-8H,(H,17,20)/b15-8+
InChIKeyCZCTZTYYNZHVCU-OVCLIPMQSA-N
MW304.76 g/mol
LogP3.74
Rot. Bonds3

About 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6878629) has the molecular formula C13H9ClN4OS and a molecular weight of 304.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6878629
Molecular FormulaC13H9ClN4OS
Molecular Weight304.76 g/mol
Exact Mass304.02
IUPAC Name3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccco1
InChIInChI=1S/C13H9ClN4OS/c14-10-4-1-3-9(7-10)12-16-17-13(20)18(12)15-8-11-5-2-6-19-11/h1-8H,(H,17,20)/b15-8+
InChIKeyCZCTZTYYNZHVCU-OVCLIPMQSA-N
XLogP3.74
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 6878629) is 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccco1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CZCTZTYYNZHVCU-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H9ClN4OS/c14-10-4-1-3-9(7-10)12-16-17-13(20)18(12)15-8-11-5-2-6-19-11/h1-8H,(H,17,20)/b15-8+.
What are the key properties of 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.76 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).