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

C14H13FN6S — CID 155295822

IUPAC3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N=Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C14H13FN6S/c1-2-12-18-20-14(22)21(12)17-8-10-7-16-19-13(10)9-3-5-11(15)6-4-9/h3-8H,2H2,1H3,(H,16,19)(H,20,22)
InChIKeyNEPSDVWLZMZRAS-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.91
Rot. Bonds4

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

3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 155295822) has the molecular formula C14H13FN6S and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID155295822
Molecular FormulaC14H13FN6S
Molecular Weight316.37 g/mol
Exact Mass316.09
IUPAC Name3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N=Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C14H13FN6S/c1-2-12-18-20-14(22)21(12)17-8-10-7-16-19-13(10)9-3-5-11(15)6-4-9/h3-8H,2H2,1H3,(H,16,19)(H,20,22)
InChIKeyNEPSDVWLZMZRAS-UHFFFAOYSA-N
XLogP2.91
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
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 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 155295822) is 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1N=Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NEPSDVWLZMZRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6S/c1-2-12-18-20-14(22)21(12)17-8-10-7-16-19-13(10)9-3-5-11(15)6-4-9/h3-8H,2H2,1H3,(H,16,19)(H,20,22).
What are the key properties of 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 316.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 155295822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).