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

C18H19FN6OS — CID 9296232

IUPAC4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=N\n1c([C@H]2CCCO2)n[nH]c1=S
InChIInChI=1S/C18H19FN6OS/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/h5-8,10,16H,3-4,9H2,1-2H3,(H,22,27)/b20-10-/t16-/m1/s1
InChIKeyVOLOPDDQSHTMPJ-HSGPEQJXSA-N
MW386.46 g/mol
LogP3.62
Rot. Bonds4

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

4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 9296232) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID9296232
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC Name4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=N\n1c([C@H]2CCCO2)n[nH]c1=S
InChIInChI=1S/C18H19FN6OS/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/h5-8,10,16H,3-4,9H2,1-2H3,(H,22,27)/b20-10-/t16-/m1/s1
InChIKeyVOLOPDDQSHTMPJ-HSGPEQJXSA-N
XLogP3.62
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.62
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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Related Compounds

4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 23309965
4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731312
4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731227
4-[(Z)-furan-2-ylmethylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520789
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731303
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137
4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9397084
(Z)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanimine
CID 9194563
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114740
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874007
4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520624
3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293677

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-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-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (CID 9296232) is 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-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-[(2R)-oxolan-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-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=N\n1c([C@H]2CCCO2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VOLOPDDQSHTMPJ-HSGPEQJXSA-N. The full InChI is InChI=1S/C18H19FN6OS/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/h5-8,10,16H,3-4,9H2,1-2H3,(H,22,27)/b20-10-/t16-/m1/s1.
What are the key properties of 4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 386.46 g/mol, XLogP of 3.62, 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-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9296232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).