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

C23H17N7S — CID 6976140

IUPAC4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H17N7S/c31-23-27-26-22(18-11-13-24-14-12-18)30(23)25-15-19-16-29(20-9-5-2-6-10-20)28-21(19)17-7-3-1-4-8-17/h1-16H,(H,27,31)/b25-15+
InChIKeyPJEYCFBTOJBEBV-MFKUBSTISA-N
MW423.51 g/mol
LogP4.74
Rot. Bonds5

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

4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6976140) has the molecular formula C23H17N7S and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6976140
Molecular FormulaC23H17N7S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Name4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H17N7S/c31-23-27-26-22(18-11-13-24-14-12-18)30(23)25-15-19-16-29(20-9-5-2-6-10-20)28-21(19)17-7-3-1-4-8-17/h1-16H,(H,27,31)/b25-15+
InChIKeyPJEYCFBTOJBEBV-MFKUBSTISA-N
XLogP4.74
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6976140) is 4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PJEYCFBTOJBEBV-MFKUBSTISA-N. The full InChI is InChI=1S/C23H17N7S/c31-23-27-26-22(18-11-13-24-14-12-18)30(23)25-15-19-16-29(20-9-5-2-6-10-20)28-21(19)17-7-3-1-4-8-17/h1-16H,(H,27,31)/b25-15+.
What are the key properties of 4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 423.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6976140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).