4-cyclobutyl-3,5-diphenyl-1,2,4-triazole

C18H17N3 — CID 10612456

IUPAC4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccccc3)n2C2CCC2)cc1
InChIInChI=1S/C18H17N3/c1-3-8-14(9-4-1)17-19-20-18(15-10-5-2-6-11-15)21(17)16-12-7-13-16/h1-6,8-11,16H,7,12-13H2
InChIKeyLLFJNFAGHQKQFV-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.34
Rot. Bonds3

About 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole

4-cyclobutyl-3,5-diphenyl-1,2,4-triazole (PubChem CID 10612456) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
PubChem CID10612456
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccccc3)n2C2CCC2)cc1
InChIInChI=1S/C18H17N3/c1-3-8-14(9-4-1)17-19-20-18(15-10-5-2-6-11-15)21(17)16-12-7-13-16/h1-6,8-11,16H,7,12-13H2
InChIKeyLLFJNFAGHQKQFV-UHFFFAOYSA-N
XLogP4.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole?
The IUPAC name of 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole (CID 10612456) is 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole is c1ccc(-c2nnc(-c3ccccc3)n2C2CCC2)cc1.
What is the InChIKey of 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole?
The InChIKey is LLFJNFAGHQKQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-3-8-14(9-4-1)17-19-20-18(15-10-5-2-6-11-15)21(17)16-12-7-13-16/h1-6,8-11,16H,7,12-13H2.
What are the key properties of 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole?
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole has a molecular weight of 275.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 10612456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).