1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole

C15H15ClN6 — CID 118870078

IUPAC1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole
SMILESClc1ccc(-n2cc(Cn3ncnc3C3CCC3)nn2)cc1
InChIInChI=1S/C15H15ClN6/c16-12-4-6-14(7-5-12)21-8-13(19-20-21)9-22-15(17-10-18-22)11-2-1-3-11/h4-8,10-11H,1-3,9H2
InChIKeyQKBPERVPIARHRO-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.83
Rot. Bonds4

About 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole

1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole (PubChem CID 118870078) has the molecular formula C15H15ClN6 and a molecular weight of 314.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole
PubChem CID118870078
Molecular FormulaC15H15ClN6
Molecular Weight314.78 g/mol
Exact Mass314.10
IUPAC Name1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole
SMILESClc1ccc(-n2cc(Cn3ncnc3C3CCC3)nn2)cc1
InChIInChI=1S/C15H15ClN6/c16-12-4-6-14(7-5-12)21-8-13(19-20-21)9-22-15(17-10-18-22)11-2-1-3-11/h4-8,10-11H,1-3,9H2
InChIKeyQKBPERVPIARHRO-UHFFFAOYSA-N
XLogP2.83
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole (CID 118870078) is 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole is Clc1ccc(-n2cc(Cn3ncnc3C3CCC3)nn2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole?
The InChIKey is QKBPERVPIARHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6/c16-12-4-6-14(7-5-12)21-8-13(19-20-21)9-22-15(17-10-18-22)11-2-1-3-11/h4-8,10-11H,1-3,9H2.
What are the key properties of 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole?
1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole has a molecular weight of 314.78 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(5-cyclobutyl-1,2,4-triazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).