3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole

C28H28N6 — CID 118529664

IUPAC3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole
SMILESCCCn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CCC)c1
InChIInChI=1S/C28H28N6/c1-3-18-33-27(29-25(31-33)21-12-7-5-8-13-21)23-16-11-17-24(20-23)28-30-26(32-34(28)19-4-2)22-14-9-6-10-15-22/h5-17,20H,3-4,18-19H2,1-2H3
InChIKeyDDBNDJAIJCLNGQ-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.36
Rot. Bonds8

About 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole

3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole (PubChem CID 118529664) has the molecular formula C28H28N6 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole
PubChem CID118529664
Molecular FormulaC28H28N6
Molecular Weight448.57 g/mol
Exact Mass448.24
IUPAC Name3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole
SMILESCCCn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CCC)c1
InChIInChI=1S/C28H28N6/c1-3-18-33-27(29-25(31-33)21-12-7-5-8-13-21)23-16-11-17-24(20-23)28-30-26(32-34(28)19-4-2)22-14-9-6-10-15-22/h5-17,20H,3-4,18-19H2,1-2H3
InChIKeyDDBNDJAIJCLNGQ-UHFFFAOYSA-N
XLogP6.36
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole (CID 118529664) is 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole is CCCn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CCC)c1.
What is the InChIKey of 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole?
The InChIKey is DDBNDJAIJCLNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6/c1-3-18-33-27(29-25(31-33)21-12-7-5-8-13-21)23-16-11-17-24(20-23)28-30-26(32-34(28)19-4-2)22-14-9-6-10-15-22/h5-17,20H,3-4,18-19H2,1-2H3.
What are the key properties of 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole?
3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole has a molecular weight of 448.57 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[3-(5-phenyl-2-propyl-1,2,4-triazol-3-yl)phenyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 118529664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).