2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine

C23H25N5 — CID 58880700

IUPAC2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine
SMILESCC1=Nn2nc(-c3ccc(C(C)(C)C)cc3)nc2/C1=N/c1ccc(C)cc1C
InChIInChI=1S/C23H25N5/c1-14-7-12-19(15(2)13-14)24-20-16(3)26-28-22(20)25-21(27-28)17-8-10-18(11-9-17)23(4,5)6/h7-13H,1-6H3/b24-20+
InChIKeyZZFIHAKLMHGWIY-HIXSDJFHSA-N
MW371.49 g/mol
LogP5.22
Rot. Bonds2

About 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine

2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine (PubChem CID 58880700) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine
PubChem CID58880700
Molecular FormulaC23H25N5
Molecular Weight371.49 g/mol
Exact Mass371.21
IUPAC Name2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine
SMILESCC1=Nn2nc(-c3ccc(C(C)(C)C)cc3)nc2/C1=N/c1ccc(C)cc1C
InChIInChI=1S/C23H25N5/c1-14-7-12-19(15(2)13-14)24-20-16(3)26-28-22(20)25-21(27-28)17-8-10-18(11-9-17)23(4,5)6/h7-13H,1-6H3/b24-20+
InChIKeyZZFIHAKLMHGWIY-HIXSDJFHSA-N
XLogP5.22
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine?
The IUPAC name of 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine (CID 58880700) is 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine is CC1=Nn2nc(-c3ccc(C(C)(C)C)cc3)nc2/C1=N/c1ccc(C)cc1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine?
The InChIKey is ZZFIHAKLMHGWIY-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H25N5/c1-14-7-12-19(15(2)13-14)24-20-16(3)26-28-22(20)25-21(27-28)17-8-10-18(11-9-17)23(4,5)6/h7-13H,1-6H3/b24-20+.
What are the key properties of 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine?
2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine has a molecular weight of 371.49 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-6-methylpyrazolo[1,5-b][1,2,4]triazol-7-imine is sourced from PubChem (CID 58880700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).