1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole

C38H43N3 — CID 130317736

IUPAC1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2ccc(C)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C38H43N3/c1-9-10-35-39-36(29-13-11-26(2)12-14-29)41(40-35)34-24-30(27-15-19-32(20-16-27)37(3,4)5)23-31(25-34)28-17-21-33(22-18-28)38(6,7)8/h11-25H,9-10H2,1-8H3
InChIKeyHLVUYYGUZUXHRX-UHFFFAOYSA-N
MW541.78 g/mol
LogP10.12
Rot. Bonds6

About 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole

1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole (PubChem CID 130317736) has the molecular formula C38H43N3 and a molecular weight of 541.78 g/mol. Its IUPAC name is 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole
PubChem CID130317736
Molecular FormulaC38H43N3
Molecular Weight541.78 g/mol
Exact Mass541.35
IUPAC Name1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2ccc(C)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C38H43N3/c1-9-10-35-39-36(29-13-11-26(2)12-14-29)41(40-35)34-24-30(27-15-19-32(20-16-27)37(3,4)5)23-31(25-34)28-17-21-33(22-18-28)38(6,7)8/h11-25H,9-10H2,1-8H3
InChIKeyHLVUYYGUZUXHRX-UHFFFAOYSA-N
XLogP10.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole?
The IUPAC name of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole (CID 130317736) is 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole.
What is the SMILES notation for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole?
The canonical SMILES for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole is CCCc1nc(-c2ccc(C)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.
What is the InChIKey of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole?
The InChIKey is HLVUYYGUZUXHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3/c1-9-10-35-39-36(29-13-11-26(2)12-14-29)41(40-35)34-24-30(27-15-19-32(20-16-27)37(3,4)5)23-31(25-34)28-17-21-33(22-18-28)38(6,7)8/h11-25H,9-10H2,1-8H3.
What are the key properties of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole?
1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole has a molecular weight of 541.78 g/mol, XLogP of 10.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole is sourced from PubChem (CID 130317736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).