3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one

C8H13N3O — CID 65363335

IUPAC3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1ncn[nH]1
InChIInChI=1S/C8H13N3O/c1-3-6(2)4-7(12)8-9-5-10-11-8/h5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyQGDDPPASVOWDKO-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.42
Rot. Bonds4

About 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one

3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one (PubChem CID 65363335) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
PubChem CID65363335
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1ncn[nH]1
InChIInChI=1S/C8H13N3O/c1-3-6(2)4-7(12)8-9-5-10-11-8/h5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyQGDDPPASVOWDKO-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The IUPAC name of 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one (CID 65363335) is 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one is CCC(C)CC(=O)c1ncn[nH]1.
What is the InChIKey of 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The InChIKey is QGDDPPASVOWDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-3-6(2)4-7(12)8-9-5-10-11-8/h5-6H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one has a molecular weight of 167.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1H-1,2,4-triazol-5-yl)pentan-1-one is sourced from PubChem (CID 65363335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).