5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole

C16H19N5 — CID 50971345

IUPAC5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole
SMILESCc1cc(C)n(C(C)c2n[nH]c(Cc3ccccc3)n2)n1
InChIInChI=1S/C16H19N5/c1-11-9-12(2)21(20-11)13(3)16-17-15(18-19-16)10-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,17,18,19)
InChIKeyIBZUXYLZFCWCSS-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.82
Rot. Bonds4

About 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole

5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 50971345) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole
PubChem CID50971345
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole
SMILESCc1cc(C)n(C(C)c2n[nH]c(Cc3ccccc3)n2)n1
InChIInChI=1S/C16H19N5/c1-11-9-12(2)21(20-11)13(3)16-17-15(18-19-16)10-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,17,18,19)
InChIKeyIBZUXYLZFCWCSS-UHFFFAOYSA-N
XLogP2.82
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole (CID 50971345) is 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole is Cc1cc(C)n(C(C)c2n[nH]c(Cc3ccccc3)n2)n1.
What is the InChIKey of 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is IBZUXYLZFCWCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-11-9-12(2)21(20-11)13(3)16-17-15(18-19-16)10-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,17,18,19).
What are the key properties of 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole?
5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 281.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 50971345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).