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

C14H10FN5S — CID 668593

IUPAC4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(C=Nn2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C14H10FN5S/c15-11-6-4-10(5-7-11)9-17-20-13(18-19-14(20)21)12-3-1-2-8-16-12/h1-9H,(H,19,21)
InChIKeyFXCOXIRFHFVIKA-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.02
Rot. Bonds3

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

4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 668593) has the molecular formula C14H10FN5S and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID668593
Molecular FormulaC14H10FN5S
Molecular Weight299.33 g/mol
Exact Mass299.06
IUPAC Name4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(C=Nn2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C14H10FN5S/c15-11-6-4-10(5-7-11)9-17-20-13(18-19-14(20)21)12-3-1-2-8-16-12/h1-9H,(H,19,21)
InChIKeyFXCOXIRFHFVIKA-UHFFFAOYSA-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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Related Compounds

4-[(Z)-(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 5390494
4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6858358
4-[(E)-(4-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859082
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859367
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929800
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 950761
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 136736818
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 668593) is 4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is Fc1ccc(C=Nn2c(-c3ccccn3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FXCOXIRFHFVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5S/c15-11-6-4-10(5-7-11)9-17-20-13(18-19-14(20)21)12-3-1-2-8-16-12/h1-9H,(H,19,21).
What are the key properties of 4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-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-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 668593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).