3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole

C11H21N3 — CID 19976200

IUPAC3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
SMILESCCCCc1n[nH]c(CC(C)(C)C)n1
InChIInChI=1S/C11H21N3/c1-5-6-7-9-12-10(14-13-9)8-11(2,3)4/h5-8H2,1-4H3,(H,12,13,14)
InChIKeyCWTOZHMBUUIMFH-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.74
Rot. Bonds4

About 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole

3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole (PubChem CID 19976200) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
PubChem CID19976200
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
SMILESCCCCc1n[nH]c(CC(C)(C)C)n1
InChIInChI=1S/C11H21N3/c1-5-6-7-9-12-10(14-13-9)8-11(2,3)4/h5-8H2,1-4H3,(H,12,13,14)
InChIKeyCWTOZHMBUUIMFH-UHFFFAOYSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?
The IUPAC name of 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole (CID 19976200) is 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole is CCCCc1n[nH]c(CC(C)(C)C)n1.
What is the InChIKey of 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?
The InChIKey is CWTOZHMBUUIMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-5-6-7-9-12-10(14-13-9)8-11(2,3)4/h5-8H2,1-4H3,(H,12,13,14).
What are the key properties of 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?
3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole has a molecular weight of 195.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 19976200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).