5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole

C17H31N3O — CID 134480995

IUPAC5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole
SMILESCC(C)(CCC(c1ncn[nH]1)C(C)(C)C)CC1CCCO1
InChIInChI=1S/C17H31N3O/c1-16(2,3)14(15-18-12-19-20-15)8-9-17(4,5)11-13-7-6-10-21-13/h12-14H,6-11H2,1-5H3,(H,18,19,20)
InChIKeyJHBUQXMNBFNPOB-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.31
Rot. Bonds6

About 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole

5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole (PubChem CID 134480995) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole
PubChem CID134480995
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole
SMILESCC(C)(CCC(c1ncn[nH]1)C(C)(C)C)CC1CCCO1
InChIInChI=1S/C17H31N3O/c1-16(2,3)14(15-18-12-19-20-15)8-9-17(4,5)11-13-7-6-10-21-13/h12-14H,6-11H2,1-5H3,(H,18,19,20)
InChIKeyJHBUQXMNBFNPOB-UHFFFAOYSA-N
XLogP4.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole (CID 134480995) is 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole is CC(C)(CCC(c1ncn[nH]1)C(C)(C)C)CC1CCCO1.
What is the InChIKey of 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole?
The InChIKey is JHBUQXMNBFNPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-16(2,3)14(15-18-12-19-20-15)8-9-17(4,5)11-13-7-6-10-21-13/h12-14H,6-11H2,1-5H3,(H,18,19,20).
What are the key properties of 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole?
5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole has a molecular weight of 293.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2,6,6-tetramethyl-7-(oxolan-2-yl)heptan-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 134480995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).