4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

C21H19FN6S — CID 9182137

IUPAC4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C21H19FN6S/c1-14-19(15(2)27(26-14)18-6-4-3-5-7-18)13-23-28-20(24-25-21(28)29)12-16-8-10-17(22)11-9-16/h3-11,13H,12H2,1-2H3,(H,25,29)/b23-13+
InChIKeyXGGOQPQFCBWTFU-YDZHTSKRSA-N
MW406.49 g/mol
LogP4.36
Rot. Bonds5

About 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 9182137) has the molecular formula C21H19FN6S and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID9182137
Molecular FormulaC21H19FN6S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Name4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C21H19FN6S/c1-14-19(15(2)27(26-14)18-6-4-3-5-7-18)13-23-28-20(24-25-21(28)29)12-16-8-10-17(22)11-9-16/h3-11,13H,12H2,1-2H3,(H,25,29)/b23-13+
InChIKeyXGGOQPQFCBWTFU-YDZHTSKRSA-N
XLogP4.36
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6861247
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114740
3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293677
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210
4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182367
4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135812172
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243871
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863
4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8864414
3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 2145375
3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 110521048
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 9182137) is 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)c(C)c1/C=N\n1c(Cc2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XGGOQPQFCBWTFU-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19FN6S/c1-14-19(15(2)27(26-14)18-6-4-3-5-7-18)13-23-28-20(24-25-21(28)29)12-16-8-10-17(22)11-9-16/h3-11,13H,12H2,1-2H3,(H,25,29)/b23-13+.
What are the key properties of 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 406.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9182137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).