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

C20H17FN6S — CID 45114740

IUPAC4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1C=Nn1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C20H17FN6S/c1-13-17(14(2)26(25-13)15-8-4-3-5-9-15)12-22-27-19(23-24-20(27)28)16-10-6-7-11-18(16)21/h3-12H,1-2H3,(H,24,28)
InChIKeyGBYNXCORBYRQFL-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.43
Rot. Bonds4

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

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 45114740) has the molecular formula C20H17FN6S and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID45114740
Molecular FormulaC20H17FN6S
Molecular Weight392.46 g/mol
Exact Mass392.12
IUPAC Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1C=Nn1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C20H17FN6S/c1-13-17(14(2)26(25-13)15-8-4-3-5-9-15)12-22-27-19(23-24-20(27)28)16-10-6-7-11-18(16)21/h3-12H,1-2H3,(H,24,28)
InChIKeyGBYNXCORBYRQFL-UHFFFAOYSA-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-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 2145375
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137
3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 22525071
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6861247
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5422159
4-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239317
4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811449
3-(2-fluorophenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859238
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 4856529
3-(2-fluorophenyl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9259497

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 45114740) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)c(C)c1C=Nn1c(-c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GBYNXCORBYRQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6S/c1-13-17(14(2)26(25-13)15-8-4-3-5-9-15)12-22-27-19(23-24-20(27)28)16-10-6-7-11-18(16)21/h3-12H,1-2H3,(H,24,28).
What are the key properties of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 45114740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).