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

C20H17FN6S — CID 9358787

IUPAC4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2/C=N\n2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C20H17FN6S/c1-13-3-5-15(6-4-13)19-16(11-22-27-14(2)23-24-20(27)28)12-26(25-19)18-9-7-17(21)8-10-18/h3-12H,1-2H3,(H,24,28)/b22-11-
InChIKeyQKRKTBDJVJDFKB-JJFYIABZSA-N
MW392.46 g/mol
LogP4.43
Rot. Bonds4

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

4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 9358787) has the molecular formula C20H17FN6S and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID9358787
Molecular FormulaC20H17FN6S
Molecular Weight392.46 g/mol
Exact Mass392.12
IUPAC Name4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2/C=N\n2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C20H17FN6S/c1-13-3-5-15(6-4-13)19-16(11-22-27-14(2)23-24-20(27)28)12-26(25-19)18-9-7-17(21)8-10-18/h3-12H,1-2H3,(H,24,28)/b22-11-
InChIKeyQKRKTBDJVJDFKB-JJFYIABZSA-N
XLogP4.43
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.43
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

3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358767
4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 8979507
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
methyl N-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]carbamate
CID 9075377
3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8980197
4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295694
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-ol
CID 99938045
2-methyl-3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinazolin-4-one
CID 23350657
4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 2815975
4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114811
3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4642501

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 9358787) is 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2/C=N\n2c(C)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QKRKTBDJVJDFKB-JJFYIABZSA-N. The full InChI is InChI=1S/C20H17FN6S/c1-13-3-5-15(6-4-13)19-16(11-22-27-14(2)23-24-20(27)28)12-26(25-19)18-9-7-17(21)8-10-18/h3-12H,1-2H3,(H,24,28)/b22-11-.
What are the key properties of 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 392.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).