3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole

C8H11N5 — CID 935098

IUPAC3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole
SMILESCc1cc(C)n(-c2n[nH]c(C)n2)n1
InChIInChI=1S/C8H11N5/c1-5-4-6(2)13(12-5)8-9-7(3)10-11-8/h4H,1-3H3,(H,9,10,11)
InChIKeyJNNKHLRQMIUAPS-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.92
Rot. Bonds1

About 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole

3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole (PubChem CID 935098) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole
PubChem CID935098
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole
SMILESCc1cc(C)n(-c2n[nH]c(C)n2)n1
InChIInChI=1S/C8H11N5/c1-5-4-6(2)13(12-5)8-9-7(3)10-11-8/h4H,1-3H3,(H,9,10,11)
InChIKeyJNNKHLRQMIUAPS-UHFFFAOYSA-N
XLogP0.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole (CID 935098) is 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole is Cc1cc(C)n(-c2n[nH]c(C)n2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is JNNKHLRQMIUAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-5-4-6(2)13(12-5)8-9-7(3)10-11-8/h4H,1-3H3,(H,9,10,11).
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole?
3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 177.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 935098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).