1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole

C23H26N6 — CID 46902867

IUPAC1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole
SMILESCCc1cc(-c2cnnn2Cc2ccccc2)ccc1-c1cn(CC(C)C)nn1
InChIInChI=1S/C23H26N6/c1-4-19-12-20(10-11-21(19)22-16-28(27-25-22)14-17(2)3)23-13-24-26-29(23)15-18-8-6-5-7-9-18/h5-13,16-17H,4,14-15H2,1-3H3
InChIKeyXKDJGKXZWDHHGH-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.47
Rot. Bonds7

About 1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole

1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole (PubChem CID 46902867) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole.

Molecular Properties

Compound Name1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole
PubChem CID46902867
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole
SMILESCCc1cc(-c2cnnn2Cc2ccccc2)ccc1-c1cn(CC(C)C)nn1
InChIInChI=1S/C23H26N6/c1-4-19-12-20(10-11-21(19)22-16-28(27-25-22)14-17(2)3)23-13-24-26-29(23)15-18-8-6-5-7-9-18/h5-13,16-17H,4,14-15H2,1-3H3
InChIKeyXKDJGKXZWDHHGH-UHFFFAOYSA-N
XLogP4.47
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.47
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-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole?
The IUPAC name of 1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole (CID 46902867) is 1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole.
What is the SMILES notation for 1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole?
The canonical SMILES for 1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole is CCc1cc(-c2cnnn2Cc2ccccc2)ccc1-c1cn(CC(C)C)nn1.
What is the InChIKey of 1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole?
The InChIKey is XKDJGKXZWDHHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-4-19-12-20(10-11-21(19)22-16-28(27-25-22)14-17(2)3)23-13-24-26-29(23)15-18-8-6-5-7-9-18/h5-13,16-17H,4,14-15H2,1-3H3.
What are the key properties of 1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole?
1-benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole has a molecular weight of 386.50 g/mol, XLogP of 4.47, 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-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole is sourced from PubChem (CID 46902867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).