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

C20H17FN6S — CID 8984191

IUPAC4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C20H17FN6S/c21-18-8-6-15(7-9-18)10-19-24-25-20(28)27(19)23-12-17-11-22-26(14-17)13-16-4-2-1-3-5-16/h1-9,11-12,14H,10,13H2,(H,25,28)/b23-12-
InChIKeyQYZBJAKVGNYIKF-FMCGGJTJSA-N
MW392.46 g/mol
LogP3.80
Rot. Bonds6

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

4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 8984191) has the molecular formula C20H17FN6S and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID8984191
Molecular FormulaC20H17FN6S
Molecular Weight392.46 g/mol
Exact Mass392.12
IUPAC Name4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C20H17FN6S/c21-18-8-6-15(7-9-18)10-19-24-25-20(28)27(19)23-12-17-11-22-26(14-17)13-16-4-2-1-3-5-16/h1-9,11-12,14H,10,13H2,(H,25,28)/b23-12-
InChIKeyQYZBJAKVGNYIKF-FMCGGJTJSA-N
XLogP3.80
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.80
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-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8981334
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872937
3-benzyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520264
3-[(4-fluorophenyl)methyl]-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 9181289
3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941
3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 110521048
[4-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] benzoate
CID 110521018
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 110520209
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 8984191) is 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QYZBJAKVGNYIKF-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H17FN6S/c21-18-8-6-15(7-9-18)10-19-24-25-20(28)27(19)23-12-17-11-22-26(14-17)13-16-4-2-1-3-5-16/h1-9,11-12,14H,10,13H2,(H,25,28)/b23-12-.
What are the key properties of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 392.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8984191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).