4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one

C10H15N3O2 — CID 58003253

IUPAC4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
SMILESCC(=O)CCc1cn(CCC(C)=O)nn1
InChIInChI=1S/C10H15N3O2/c1-8(14)3-4-10-7-13(12-11-10)6-5-9(2)15/h7H,3-6H2,1-2H3
InChIKeyKWCBIWJVBMKWHD-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.78
Rot. Bonds6

About 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one

4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one (PubChem CID 58003253) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
PubChem CID58003253
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
SMILESCC(=O)CCc1cn(CCC(C)=O)nn1
InChIInChI=1S/C10H15N3O2/c1-8(14)3-4-10-7-13(12-11-10)6-5-9(2)15/h7H,3-6H2,1-2H3
InChIKeyKWCBIWJVBMKWHD-UHFFFAOYSA-N
XLogP0.78
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one
CID 121444425
1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one
CID 166119284
7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
CID 142439684
N-ethyl-3-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62399822
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770
4-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethoxy]butan-2-one
CID 167077241
3-[1-(3-aminopropyl)triazol-4-yl]-N-methylpropanamide
CID 139444913
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one?
The IUPAC name of 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one (CID 58003253) is 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one.
What is the SMILES notation for 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one?
The canonical SMILES for 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one is CC(=O)CCc1cn(CCC(C)=O)nn1.
What is the InChIKey of 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one?
The InChIKey is KWCBIWJVBMKWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-8(14)3-4-10-7-13(12-11-10)6-5-9(2)15/h7H,3-6H2,1-2H3.
What are the key properties of 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one?
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one has a molecular weight of 209.25 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one is sourced from PubChem (CID 58003253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).