1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole

C21H22N6 — CID 67312697

IUPAC1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole
SMILESc1ccc(Cn2cc(CCCc3cn(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C21H22N6/c1-3-8-18(9-4-1)14-26-16-20(22-24-26)12-7-13-21-17-27(25-23-21)15-19-10-5-2-6-11-19/h1-6,8-11,16-17H,7,12-15H2
InChIKeyXJABKAYSEFXFJF-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.14
Rot. Bonds8

About 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole

1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole (PubChem CID 67312697) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole
PubChem CID67312697
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole
SMILESc1ccc(Cn2cc(CCCc3cn(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C21H22N6/c1-3-8-18(9-4-1)14-26-16-20(22-24-26)12-7-13-21-17-27(25-23-21)15-19-10-5-2-6-11-19/h1-6,8-11,16-17H,7,12-15H2
InChIKeyXJABKAYSEFXFJF-UHFFFAOYSA-N
XLogP3.14
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole?
The IUPAC name of 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole (CID 67312697) is 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole.
What is the SMILES notation for 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole?
The canonical SMILES for 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole is c1ccc(Cn2cc(CCCc3cn(Cc4ccccc4)nn3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole?
The InChIKey is XJABKAYSEFXFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-3-8-18(9-4-1)14-26-16-20(22-24-26)12-7-13-21-17-27(25-23-21)15-19-10-5-2-6-11-19/h1-6,8-11,16-17H,7,12-15H2.
What are the key properties of 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole?
1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole has a molecular weight of 358.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole is sourced from PubChem (CID 67312697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).