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

C21H15N7OS — CID 8980197

IUPAC3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C21H15N7OS/c30-21-25-24-20(18-7-4-12-29-18)28(21)23-13-16-14-27(17-5-2-1-3-6-17)26-19(16)15-8-10-22-11-9-15/h1-14H,(H,25,30)/b23-13-
InChIKeyGKDLGJQKQXDCIV-QRVIBDJDSA-N
MW413.47 g/mol
LogP4.33
Rot. Bonds5

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

3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 8980197) has the molecular formula C21H15N7OS and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID8980197
Molecular FormulaC21H15N7OS
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C21H15N7OS/c30-21-25-24-20(18-7-4-12-29-18)28(21)23-13-16-14-27(17-5-2-1-3-6-17)26-19(16)15-8-10-22-11-9-15/h1-14H,(H,25,30)/b23-13-
InChIKeyGKDLGJQKQXDCIV-QRVIBDJDSA-N
XLogP4.33
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.33
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'}

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Related Compounds

4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 8979507
4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 2815975
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390452
3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
3-(furan-2-yl)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520923
4-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461532
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 8980197) is 3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of 3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GKDLGJQKQXDCIV-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H15N7OS/c30-21-25-24-20(18-7-4-12-29-18)28(21)23-13-16-14-27(17-5-2-1-3-6-17)26-19(16)15-8-10-22-11-9-15/h1-14H,(H,25,30)/b23-13-.
What are the key properties of 3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 413.47 g/mol, XLogP of 4.33, 5 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-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8980197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).