3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol

C16H31N3O2 — CID 178017263

IUPAC3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol
SMILESCC(C)CCOC(C)(C)Cc1cn(C(C)(C)CCO)nn1
InChIInChI=1S/C16H31N3O2/c1-13(2)7-10-21-16(5,6)11-14-12-19(18-17-14)15(3,4)8-9-20/h12-13,20H,7-11H2,1-6H3
InChIKeyYYULNAGYFXZDMJ-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.78
Rot. Bonds9

About 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol

3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol (PubChem CID 178017263) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol
PubChem CID178017263
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol
SMILESCC(C)CCOC(C)(C)Cc1cn(C(C)(C)CCO)nn1
InChIInChI=1S/C16H31N3O2/c1-13(2)7-10-21-16(5,6)11-14-12-19(18-17-14)15(3,4)8-9-20/h12-13,20H,7-11H2,1-6H3
InChIKeyYYULNAGYFXZDMJ-UHFFFAOYSA-N
XLogP2.78
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol?
The IUPAC name of 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol (CID 178017263) is 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol?
The canonical SMILES for 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol is CC(C)CCOC(C)(C)Cc1cn(C(C)(C)CCO)nn1.
What is the InChIKey of 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol?
The InChIKey is YYULNAGYFXZDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13(2)7-10-21-16(5,6)11-14-12-19(18-17-14)15(3,4)8-9-20/h12-13,20H,7-11H2,1-6H3.
What are the key properties of 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol?
3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol has a molecular weight of 297.44 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol is sourced from PubChem (CID 178017263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).