1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole

C26H24N6 — CID 102338450

IUPAC1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole
SMILES[2H]c1c(-c2ccccc2)nnn1-c1cc(-n2nnc(-c3ccccc3)c2[2H])cc(C(C)(C)C)c1
InChIInChI=1S/C26H24N6/c1-26(2,3)21-14-22(31-17-24(27-29-31)19-10-6-4-7-11-19)16-23(15-21)32-18-25(28-30-32)20-12-8-5-9-13-20/h4-18H,1-3H3/i17D,18D
InChIKeyIJJYPJFPRXNUAM-IUKNHUCNSA-N
MW422.53 g/mol
LogP5.48
Rot. Bonds4

About 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole

1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole (PubChem CID 102338450) has the molecular formula C26H24N6 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole
PubChem CID102338450
Molecular FormulaC26H24N6
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole
SMILES[2H]c1c(-c2ccccc2)nnn1-c1cc(-n2nnc(-c3ccccc3)c2[2H])cc(C(C)(C)C)c1
InChIInChI=1S/C26H24N6/c1-26(2,3)21-14-22(31-17-24(27-29-31)19-10-6-4-7-11-19)16-23(15-21)32-18-25(28-30-32)20-12-8-5-9-13-20/h4-18H,1-3H3/i17D,18D
InChIKeyIJJYPJFPRXNUAM-IUKNHUCNSA-N
XLogP5.48
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole?
The IUPAC name of 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole (CID 102338450) is 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole.
What is the SMILES notation for 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole?
The canonical SMILES for 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole is [2H]c1c(-c2ccccc2)nnn1-c1cc(-n2nnc(-c3ccccc3)c2[2H])cc(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole?
The InChIKey is IJJYPJFPRXNUAM-IUKNHUCNSA-N. The full InChI is InChI=1S/C26H24N6/c1-26(2,3)21-14-22(31-17-24(27-29-31)19-10-6-4-7-11-19)16-23(15-21)32-18-25(28-30-32)20-12-8-5-9-13-20/h4-18H,1-3H3/i17D,18D.
What are the key properties of 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole?
1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole has a molecular weight of 422.53 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole is sourced from PubChem (CID 102338450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).