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

C14H10FN5S — CID 6858312

IUPAC4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H10FN5S/c15-12-6-2-1-4-10(12)9-17-20-13(18-19-14(20)21)11-5-3-7-16-8-11/h1-9H,(H,19,21)/b17-9+
InChIKeyUIQZEIHZCVHOLM-RQZCQDPDSA-N
MW299.33 g/mol
LogP3.02
Rot. Bonds3

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

4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6858312) has the molecular formula C14H10FN5S and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID6858312
Molecular FormulaC14H10FN5S
Molecular Weight299.33 g/mol
Exact Mass299.06
IUPAC Name4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H10FN5S/c15-12-6-2-1-4-10(12)9-17-20-13(18-19-14(20)21)11-5-3-7-16-8-11/h1-9H,(H,19,21)/b17-9+
InChIKeyUIQZEIHZCVHOLM-RQZCQDPDSA-N
XLogP3.02
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 6858312) is 4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Fc1ccccc1/C=N/n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is UIQZEIHZCVHOLM-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H10FN5S/c15-12-6-2-1-4-10(12)9-17-20-13(18-19-14(20)21)11-5-3-7-16-8-11/h1-9H,(H,19,21)/b17-9+.
What are the key properties of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).