3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole

C15H16N6 — CID 136569269

IUPAC3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole
SMILESc1ccc(-n2cnnc2Cn2cc(C3CCC3)nn2)cc1
InChIInChI=1S/C15H16N6/c1-2-7-13(8-3-1)21-11-16-18-15(21)10-20-9-14(17-19-20)12-5-4-6-12/h1-3,7-9,11-12H,4-6,10H2
InChIKeyLOMDKHDFJFLNQI-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.17
Rot. Bonds4

About 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole

3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole (PubChem CID 136569269) has the molecular formula C15H16N6 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole
PubChem CID136569269
Molecular FormulaC15H16N6
Molecular Weight280.33 g/mol
Exact Mass280.14
IUPAC Name3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole
SMILESc1ccc(-n2cnnc2Cn2cc(C3CCC3)nn2)cc1
InChIInChI=1S/C15H16N6/c1-2-7-13(8-3-1)21-11-16-18-15(21)10-20-9-14(17-19-20)12-5-4-6-12/h1-3,7-9,11-12H,4-6,10H2
InChIKeyLOMDKHDFJFLNQI-UHFFFAOYSA-N
XLogP2.17
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole (CID 136569269) is 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole is c1ccc(-n2cnnc2Cn2cc(C3CCC3)nn2)cc1.
What is the InChIKey of 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole?
The InChIKey is LOMDKHDFJFLNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6/c1-2-7-13(8-3-1)21-11-16-18-15(21)10-20-9-14(17-19-20)12-5-4-6-12/h1-3,7-9,11-12H,4-6,10H2.
What are the key properties of 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole?
3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole has a molecular weight of 280.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclobutyltriazol-1-yl)methyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 136569269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).