[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane

C29H35N3Si — CID 76683684

IUPAC[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane
SMILESCc1cccc(C)c1-c1nnc(-c2ccc([Si](C)(C)C)cc2)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H35N3Si/c1-20-10-9-11-21(2)26(20)28-31-30-27(22-12-18-25(19-13-22)33(6,7)8)32(28)24-16-14-23(15-17-24)29(3,4)5/h9-19H,1-8H3
InChIKeySBJBSQMJEZDZFU-UHFFFAOYSA-N
MW453.71 g/mol
LogP7.06
Rot. Bonds4

About [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane

[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane (PubChem CID 76683684) has the molecular formula C29H35N3Si and a molecular weight of 453.71 g/mol. Its IUPAC name is [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane.

Molecular Properties

Compound Name[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane
PubChem CID76683684
Molecular FormulaC29H35N3Si
Molecular Weight453.71 g/mol
Exact Mass453.26
IUPAC Name[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane
SMILESCc1cccc(C)c1-c1nnc(-c2ccc([Si](C)(C)C)cc2)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H35N3Si/c1-20-10-9-11-21(2)26(20)28-31-30-27(22-12-18-25(19-13-22)33(6,7)8)32(28)24-16-14-23(15-17-24)29(3,4)5/h9-19H,1-8H3
InChIKeySBJBSQMJEZDZFU-UHFFFAOYSA-N
XLogP7.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane?
The IUPAC name of [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane (CID 76683684) is [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane.
What is the SMILES notation for [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane?
The canonical SMILES for [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane is Cc1cccc(C)c1-c1nnc(-c2ccc([Si](C)(C)C)cc2)n1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane?
The InChIKey is SBJBSQMJEZDZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3Si/c1-20-10-9-11-21(2)26(20)28-31-30-27(22-12-18-25(19-13-22)33(6,7)8)32(28)24-16-14-23(15-17-24)29(3,4)5/h9-19H,1-8H3.
What are the key properties of [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane?
[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane has a molecular weight of 453.71 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 76683684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).