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

C18H15FN6OS — CID 9232813

IUPAC4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=N\n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C18H15FN6OS/c1-11-15(12(2)24(23-11)14-7-5-13(19)6-8-14)10-20-25-17(21-22-18(25)27)16-4-3-9-26-16/h3-10H,1-2H3,(H,22,27)/b20-10-
InChIKeyDXZKAADSVHBULX-JMIUGGIZSA-N
MW382.42 g/mol
LogP4.02
Rot. Bonds4

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

4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 9232813) has the molecular formula C18H15FN6OS and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID9232813
Molecular FormulaC18H15FN6OS
Molecular Weight382.42 g/mol
Exact Mass382.10
IUPAC Name4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=N\n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C18H15FN6OS/c1-11-15(12(2)24(23-11)14-7-5-13(19)6-8-14)10-20-25-17(21-22-18(25)27)16-4-3-9-26-16/h3-10H,1-2H3,(H,22,27)/b20-10-
InChIKeyDXZKAADSVHBULX-JMIUGGIZSA-N
XLogP4.02
TPSA76.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.02
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-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 9232813) is 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=N\n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DXZKAADSVHBULX-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H15FN6OS/c1-11-15(12(2)24(23-11)14-7-5-13(19)6-8-14)10-20-25-17(21-22-18(25)27)16-4-3-9-26-16/h3-10H,1-2H3,(H,22,27)/b20-10-.
What are the key properties of 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 382.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9232813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).