1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole

C16H31N3O2 — CID 169069198

IUPAC1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole
SMILESCC(C)OCC(COC(C)C)Cc1cn(C(C)(C)C)nn1
InChIInChI=1S/C16H31N3O2/c1-12(2)20-10-14(11-21-13(3)4)8-15-9-19(18-17-15)16(5,6)7/h9,12-14H,8,10-11H2,1-7H3
InChIKeyKPCHMCULKUYWJK-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.04
Rot. Bonds8

About 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole

1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole (PubChem CID 169069198) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole.

Molecular Properties

Compound Name1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole
PubChem CID169069198
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole
SMILESCC(C)OCC(COC(C)C)Cc1cn(C(C)(C)C)nn1
InChIInChI=1S/C16H31N3O2/c1-12(2)20-10-14(11-21-13(3)4)8-15-9-19(18-17-15)16(5,6)7/h9,12-14H,8,10-11H2,1-7H3
InChIKeyKPCHMCULKUYWJK-UHFFFAOYSA-N
XLogP3.04
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole?
The IUPAC name of 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole (CID 169069198) is 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole.
What is the SMILES notation for 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole?
The canonical SMILES for 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole is CC(C)OCC(COC(C)C)Cc1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole?
The InChIKey is KPCHMCULKUYWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12(2)20-10-14(11-21-13(3)4)8-15-9-19(18-17-15)16(5,6)7/h9,12-14H,8,10-11H2,1-7H3.
What are the key properties of 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole?
1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole has a molecular weight of 297.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[3-propan-2-yloxy-2-(propan-2-yloxymethyl)propyl]triazole is sourced from PubChem (CID 169069198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).