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

C24H26N6S — CID 5351093

IUPAC3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S
InChIInChI=1S/C24H26N6S/c1-16-21(17(2)29(28-16)20-9-7-6-8-10-20)15-25-30-22(26-27-23(30)31)18-11-13-19(14-12-18)24(3,4)5/h6-15H,1-5H3,(H,27,31)/b25-15+
InChIKeyREJRUZRZEKNGGI-MFKUBSTISA-N
MW430.58 g/mol
LogP5.59
Rot. Bonds4

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

3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5351093) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5351093
Molecular FormulaC24H26N6S
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Name3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S
InChIInChI=1S/C24H26N6S/c1-16-21(17(2)29(28-16)20-9-7-6-8-10-20)15-25-30-22(26-27-23(30)31)18-11-13-19(14-12-18)24(3,4)5/h6-15H,1-5H3,(H,27,31)/b25-15+
InChIKeyREJRUZRZEKNGGI-MFKUBSTISA-N
XLogP5.59
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.59
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 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5351093) is 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is REJRUZRZEKNGGI-MFKUBSTISA-N. The full InChI is InChI=1S/C24H26N6S/c1-16-21(17(2)29(28-16)20-9-7-6-8-10-20)15-25-30-22(26-27-23(30)31)18-11-13-19(14-12-18)24(3,4)5/h6-15H,1-5H3,(H,27,31)/b25-15+.
What are the key properties of 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 430.58 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5351093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).