3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole

C14H17N3 — CID 50958265

IUPAC3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESc1ccc(CCc2nc(C3CCC3)n[nH]2)cc1
InChIInChI=1S/C14H17N3/c1-2-5-11(6-3-1)9-10-13-15-14(17-16-13)12-7-4-8-12/h1-3,5-6,12H,4,7-10H2,(H,15,16,17)
InChIKeyABWUAPIVRHEBMW-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.86
Rot. Bonds4

About 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole

3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole (PubChem CID 50958265) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole
PubChem CID50958265
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole
SMILESc1ccc(CCc2nc(C3CCC3)n[nH]2)cc1
InChIInChI=1S/C14H17N3/c1-2-5-11(6-3-1)9-10-13-15-14(17-16-13)12-7-4-8-12/h1-3,5-6,12H,4,7-10H2,(H,15,16,17)
InChIKeyABWUAPIVRHEBMW-UHFFFAOYSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole (CID 50958265) is 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole is c1ccc(CCc2nc(C3CCC3)n[nH]2)cc1.
What is the InChIKey of 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is ABWUAPIVRHEBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-5-11(6-3-1)9-10-13-15-14(17-16-13)12-7-4-8-12/h1-3,5-6,12H,4,7-10H2,(H,15,16,17).
What are the key properties of 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole?
3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 227.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-(2-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50958265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).