1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole

C30H24N6 — CID 12776140

IUPAC1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C30H24N6/c1-5-13-23(14-6-1)21-35-29(27(31-33-35)25-17-9-3-10-18-25)30-28(26-19-11-4-12-20-26)32-34-36(30)22-24-15-7-2-8-16-24/h1-20H,21-22H2
InChIKeyOZMITNVXVRPNSG-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.97
Rot. Bonds7

About 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole

1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole (PubChem CID 12776140) has the molecular formula C30H24N6 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole.

Molecular Properties

Compound Name1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole
PubChem CID12776140
Molecular FormulaC30H24N6
Molecular Weight468.56 g/mol
Exact Mass468.21
IUPAC Name1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C30H24N6/c1-5-13-23(14-6-1)21-35-29(27(31-33-35)25-17-9-3-10-18-25)30-28(26-19-11-4-12-20-26)32-34-36(30)22-24-15-7-2-8-16-24/h1-20H,21-22H2
InChIKeyOZMITNVXVRPNSG-UHFFFAOYSA-N
XLogP5.97
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole?
The IUPAC name of 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole (CID 12776140) is 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole.
What is the SMILES notation for 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole?
The canonical SMILES for 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole is c1ccc(Cn2nnc(-c3ccccc3)c2-c2c(-c3ccccc3)nnn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole?
The InChIKey is OZMITNVXVRPNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6/c1-5-13-23(14-6-1)21-35-29(27(31-33-35)25-17-9-3-10-18-25)30-28(26-19-11-4-12-20-26)32-34-36(30)22-24-15-7-2-8-16-24/h1-20H,21-22H2.
What are the key properties of 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole?
1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole has a molecular weight of 468.56 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole is sourced from PubChem (CID 12776140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).