2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole

C10H21N3 — CID 168861662

IUPAC2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole
SMILESCCC(CN1CN=CN1)C(C)(C)C
InChIInChI=1S/C10H21N3/c1-5-9(10(2,3)4)6-13-8-11-7-12-13/h7,9H,5-6,8H2,1-4H3,(H,11,12)
InChIKeyHWUCWOBUBDLHEY-UHFFFAOYSA-N
MW183.30 g/mol
LogP1.86
Rot. Bonds3

About 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole

2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole (PubChem CID 168861662) has the molecular formula C10H21N3 and a molecular weight of 183.30 g/mol. Its IUPAC name is 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole
PubChem CID168861662
Molecular FormulaC10H21N3
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Name2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole
SMILESCCC(CN1CN=CN1)C(C)(C)C
InChIInChI=1S/C10H21N3/c1-5-9(10(2,3)4)6-13-8-11-7-12-13/h7,9H,5-6,8H2,1-4H3,(H,11,12)
InChIKeyHWUCWOBUBDLHEY-UHFFFAOYSA-N
XLogP1.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole?
The IUPAC name of 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole (CID 168861662) is 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole.
What is the SMILES notation for 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole?
The canonical SMILES for 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole is CCC(CN1CN=CN1)C(C)(C)C.
What is the InChIKey of 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole?
The InChIKey is HWUCWOBUBDLHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3/c1-5-9(10(2,3)4)6-13-8-11-7-12-13/h7,9H,5-6,8H2,1-4H3,(H,11,12).
What are the key properties of 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole?
2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole has a molecular weight of 183.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,3-dimethylbutyl)-1,3-dihydro-1,2,4-triazole is sourced from PubChem (CID 168861662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).