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

C20H14N6S3 — CID 2815982

IUPAC4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1N=Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H14N6S3/c27-20-23-22-19(17-9-5-11-29-17)26(20)21-12-14-13-25(15-6-2-1-3-7-15)24-18(14)16-8-4-10-28-16/h1-13H,(H,23,27)
InChIKeyRQEAZYGFPYYARZ-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.47
Rot. Bonds5

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

4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2815982) has the molecular formula C20H14N6S3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID2815982
Molecular FormulaC20H14N6S3
Molecular Weight434.58 g/mol
Exact Mass434.04
IUPAC Name4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1N=Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H14N6S3/c27-20-23-22-19(17-9-5-11-29-17)26(20)21-12-14-13-25(15-6-2-1-3-7-15)24-18(14)16-8-4-10-28-16/h1-13H,(H,23,27)
InChIKeyRQEAZYGFPYYARZ-UHFFFAOYSA-N
XLogP5.47
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 2815982) is 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1N=Cc1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RQEAZYGFPYYARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6S3/c27-20-23-22-19(17-9-5-11-29-17)26(20)21-12-14-13-25(15-6-2-1-3-7-15)24-18(14)16-8-4-10-28-16/h1-13H,(H,23,27).
What are the key properties of 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 434.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2815982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).