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

C21H20N6S — CID 6893958

IUPAC4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H20N6S/c1-14-9-11-17(12-10-14)20-23-24-21(28)27(20)22-13-19-15(2)25-26(16(19)3)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,24,28)/b22-13+
InChIKeyNYFOBOBWRDHYHW-LPYMAVHISA-N
MW388.50 g/mol
LogP4.60
Rot. Bonds4

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

4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6893958) has the molecular formula C21H20N6S and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6893958
Molecular FormulaC21H20N6S
Molecular Weight388.50 g/mol
Exact Mass388.15
IUPAC Name4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H20N6S/c1-14-9-11-17(12-10-14)20-23-24-21(28)27(20)22-13-19-15(2)25-26(16(19)3)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,24,28)/b22-13+
InChIKeyNYFOBOBWRDHYHW-LPYMAVHISA-N
XLogP4.60
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6893958) is 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NYFOBOBWRDHYHW-LPYMAVHISA-N. The full InChI is InChI=1S/C21H20N6S/c1-14-9-11-17(12-10-14)20-23-24-21(28)27(20)22-13-19-15(2)25-26(16(19)3)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,24,28)/b22-13+.
What are the key properties of 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 388.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6893958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).