4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C12H9N5OS — CID 5390403

IUPAC4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C\c1ccco1
InChIInChI=1S/C12H9N5OS/c19-12-16-15-11(9-3-5-13-6-4-9)17(12)14-8-10-2-1-7-18-10/h1-8H,(H,16,19)/b14-8-
InChIKeyQUFFGXOHBIGLRJ-ZSOIEALJSA-N
MW271.31 g/mol
LogP2.48
Rot. Bonds3

About 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 5390403) has the molecular formula C12H9N5OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID5390403
Molecular FormulaC12H9N5OS
Molecular Weight271.31 g/mol
Exact Mass271.05
IUPAC Name4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C\c1ccco1
InChIInChI=1S/C12H9N5OS/c19-12-16-15-11(9-3-5-13-6-4-9)17(12)14-8-10-2-1-7-18-10/h1-8H,(H,16,19)/b14-8-
InChIKeyQUFFGXOHBIGLRJ-ZSOIEALJSA-N
XLogP2.48
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5425033
4-[(1-methylpyrrol-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 931487
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394
3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 848005
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485
4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1397011

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 5390403) is 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1/N=C\c1ccco1.
What is the InChIKey of 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QUFFGXOHBIGLRJ-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H9N5OS/c19-12-16-15-11(9-3-5-13-6-4-9)17(12)14-8-10-2-1-7-18-10/h1-8H,(H,16,19)/b14-8-.
What are the key properties of 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 271.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5390403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).