3-methyl-4-(triazol-1-yl)pentan-2-one

C8H13N3O — CID 130031805

IUPAC3-methyl-4-(triazol-1-yl)pentan-2-one
SMILESCC(=O)C(C)C(C)n1ccnn1
InChIInChI=1S/C8H13N3O/c1-6(8(3)12)7(2)11-5-4-9-10-11/h4-7H,1-3H3
InChIKeyQFMGBBYVKQZFQH-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.06
Rot. Bonds3

About 3-methyl-4-(triazol-1-yl)pentan-2-one

3-methyl-4-(triazol-1-yl)pentan-2-one (PubChem CID 130031805) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-4-(triazol-1-yl)pentan-2-one.

Molecular Properties

Compound Name3-methyl-4-(triazol-1-yl)pentan-2-one
PubChem CID130031805
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-methyl-4-(triazol-1-yl)pentan-2-one
SMILESCC(=O)C(C)C(C)n1ccnn1
InChIInChI=1S/C8H13N3O/c1-6(8(3)12)7(2)11-5-4-9-10-11/h4-7H,1-3H3
InChIKeyQFMGBBYVKQZFQH-UHFFFAOYSA-N
XLogP1.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(triazol-1-yl)pentan-2-one?
The IUPAC name of 3-methyl-4-(triazol-1-yl)pentan-2-one (CID 130031805) is 3-methyl-4-(triazol-1-yl)pentan-2-one.
What is the SMILES notation for 3-methyl-4-(triazol-1-yl)pentan-2-one?
The canonical SMILES for 3-methyl-4-(triazol-1-yl)pentan-2-one is CC(=O)C(C)C(C)n1ccnn1.
What is the InChIKey of 3-methyl-4-(triazol-1-yl)pentan-2-one?
The InChIKey is QFMGBBYVKQZFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6(8(3)12)7(2)11-5-4-9-10-11/h4-7H,1-3H3.
What are the key properties of 3-methyl-4-(triazol-1-yl)pentan-2-one?
3-methyl-4-(triazol-1-yl)pentan-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(triazol-1-yl)pentan-2-one is sourced from PubChem (CID 130031805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).