4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione

C13H9ClF2N6S — CID 136699312

IUPAC4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)c1n[nH]c(=S)n1/N=C\c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClF2N6S/c14-9-3-1-7(2-4-9)10-8(5-17-19-10)6-18-22-12(11(15)16)20-21-13(22)23/h1-6,11H,(H,17,19)(H,21,23)/b18-6-
InChIKeyZGLIVANSTKPHQK-FXBPXSCXSA-N
MW354.77 g/mol
LogP3.80
Rot. Bonds4

About 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136699312) has the molecular formula C13H9ClF2N6S and a molecular weight of 354.77 g/mol. Its IUPAC name is 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID136699312
Molecular FormulaC13H9ClF2N6S
Molecular Weight354.77 g/mol
Exact Mass354.03
IUPAC Name4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)c1n[nH]c(=S)n1/N=C\c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClF2N6S/c14-9-3-1-7(2-4-9)10-8(5-17-19-10)6-18-22-12(11(15)16)20-21-13(22)23/h1-6,11H,(H,17,19)(H,21,23)/b18-6-
InChIKeyZGLIVANSTKPHQK-FXBPXSCXSA-N
XLogP3.80
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.80
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 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (CID 136699312) is 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)c1n[nH]c(=S)n1/N=C\c1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZGLIVANSTKPHQK-FXBPXSCXSA-N. The full InChI is InChI=1S/C13H9ClF2N6S/c14-9-3-1-7(2-4-9)10-8(5-17-19-10)6-18-22-12(11(15)16)20-21-13(22)23/h1-6,11H,(H,17,19)(H,21,23)/b18-6-.
What are the key properties of 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 354.77 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136699312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).