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

C19H16N6S — CID 9296133

IUPAC4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1cc(/C=N\n2cn[nH]c2=S)c(-c2ccccc2)n1
InChIInChI=1S/C19H16N6S/c1-14-7-5-6-10-17(14)24-12-16(11-21-25-13-20-22-19(25)26)18(23-24)15-8-3-2-4-9-15/h2-13H,1H3,(H,22,26)/b21-11-
InChIKeyXRLMKBAWKYLCLB-NHDPSOOVSA-N
MW360.45 g/mol
LogP3.98
Rot. Bonds4

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

4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9296133) has the molecular formula C19H16N6S and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9296133
Molecular FormulaC19H16N6S
Molecular Weight360.45 g/mol
Exact Mass360.12
IUPAC Name4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1cc(/C=N\n2cn[nH]c2=S)c(-c2ccccc2)n1
InChIInChI=1S/C19H16N6S/c1-14-7-5-6-10-17(14)24-12-16(11-21-25-13-20-22-19(25)26)18(23-24)15-8-3-2-4-9-15/h2-13H,1H3,(H,22,26)/b21-11-
InChIKeyXRLMKBAWKYLCLB-NHDPSOOVSA-N
XLogP3.98
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.98
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)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858517
4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile
CID 23350544
N-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9027170
N-cyclopropyl-N'-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 9352748
4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 24883619
2-fluoro-N-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9214901
4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295694
4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775531
4-methoxy-N-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9231607
4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580815
1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-4-carbaldehyde
CID 43324141
3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358767

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9296133) is 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1cc(/C=N\n2cn[nH]c2=S)c(-c2ccccc2)n1.
What is the InChIKey of 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XRLMKBAWKYLCLB-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H16N6S/c1-14-7-5-6-10-17(14)24-12-16(11-21-25-13-20-22-19(25)26)18(23-24)15-8-3-2-4-9-15/h2-13H,1H3,(H,22,26)/b21-11-.
What are the key properties of 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 360.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9296133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).