3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole

C12H19N5 — CID 59744012

IUPAC3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole
SMILESCn1nccc1-c1nc(CC(C)(C)C)nn1C
InChIInChI=1S/C12H19N5/c1-12(2,3)8-10-14-11(17(5)15-10)9-6-7-13-16(9)4/h6-7H,8H2,1-5H3
InChIKeyCPBVVFGIEZTKDB-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.80
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole

3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole (PubChem CID 59744012) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole
PubChem CID59744012
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole
SMILESCn1nccc1-c1nc(CC(C)(C)C)nn1C
InChIInChI=1S/C12H19N5/c1-12(2,3)8-10-14-11(17(5)15-10)9-6-7-13-16(9)4/h6-7H,8H2,1-5H3
InChIKeyCPBVVFGIEZTKDB-UHFFFAOYSA-N
XLogP1.80
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole (CID 59744012) is 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole is Cn1nccc1-c1nc(CC(C)(C)C)nn1C.
What is the InChIKey of 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole?
The InChIKey is CPBVVFGIEZTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-12(2,3)8-10-14-11(17(5)15-10)9-6-7-13-16(9)4/h6-7H,8H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole?
3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole has a molecular weight of 233.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-1-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 59744012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).