4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole

C11H21N3 — CID 69386754

IUPAC4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole
SMILESCCCCn1cnnc1CC(C)(C)C
InChIInChI=1S/C11H21N3/c1-5-6-7-14-9-12-13-10(14)8-11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyCSPQPPQQHBZGFZ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.67
Rot. Bonds4

About 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole

4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole (PubChem CID 69386754) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole
PubChem CID69386754
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole
SMILESCCCCn1cnnc1CC(C)(C)C
InChIInChI=1S/C11H21N3/c1-5-6-7-14-9-12-13-10(14)8-11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyCSPQPPQQHBZGFZ-UHFFFAOYSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole?
The IUPAC name of 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole (CID 69386754) is 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole is CCCCn1cnnc1CC(C)(C)C.
What is the InChIKey of 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole?
The InChIKey is CSPQPPQQHBZGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-5-6-7-14-9-12-13-10(14)8-11(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole?
4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole has a molecular weight of 195.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazole is sourced from PubChem (CID 69386754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).