3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one

C15H25N3O2 — CID 134572658

IUPAC3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one
SMILESCC(C)C(=O)COC1CCCCc2c1nnn2C(C)C
InChIInChI=1S/C15H25N3O2/c1-10(2)13(19)9-20-14-8-6-5-7-12-15(14)16-17-18(12)11(3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyJQLXDUUJNWABHS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.87
Rot. Bonds5

About 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one

3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one (PubChem CID 134572658) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one
PubChem CID134572658
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one
SMILESCC(C)C(=O)COC1CCCCc2c1nnn2C(C)C
InChIInChI=1S/C15H25N3O2/c1-10(2)13(19)9-20-14-8-6-5-7-12-15(14)16-17-18(12)11(3)4/h10-11,14H,5-9H2,1-4H3
InChIKeyJQLXDUUJNWABHS-UHFFFAOYSA-N
XLogP2.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one?
The IUPAC name of 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one (CID 134572658) is 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one is CC(C)C(=O)COC1CCCCc2c1nnn2C(C)C.
What is the InChIKey of 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one?
The InChIKey is JQLXDUUJNWABHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-10(2)13(19)9-20-14-8-6-5-7-12-15(14)16-17-18(12)11(3)4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one?
3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one has a molecular weight of 279.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]butan-2-one is sourced from PubChem (CID 134572658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).