3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C12H11N5OS — CID 6858353

IUPAC3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCn1cccc1/C=N/n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C12H11N5OS/c1-16-6-2-4-9(16)8-13-17-11(14-15-12(17)19)10-5-3-7-18-10/h2-8H,1H3,(H,15,19)/b13-8+
InChIKeyOAYJZOZNUBOJJR-MDWZMJQESA-N
MW273.32 g/mol
LogP2.42
Rot. Bonds3

About 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858353) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858353
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCn1cccc1/C=N/n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C12H11N5OS/c1-16-6-2-4-9(16)8-13-17-11(14-15-12(17)19)10-5-3-7-18-10/h2-8H,1H3,(H,15,19)/b13-8+
InChIKeyOAYJZOZNUBOJJR-MDWZMJQESA-N
XLogP2.42
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858353) is 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cn1cccc1/C=N/n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OAYJZOZNUBOJJR-MDWZMJQESA-N. The full InChI is InChI=1S/C12H11N5OS/c1-16-6-2-4-9(16)8-13-17-11(14-15-12(17)19)10-5-3-7-18-10/h2-8H,1H3,(H,15,19)/b13-8+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 273.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).