1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one

C13H16N4O — CID 107586356

IUPAC1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one
SMILESCCC(=O)c1nnn(-c2cncc(C)c2)c1CC
InChIInChI=1S/C13H16N4O/c1-4-11-13(12(18)5-2)15-16-17(11)10-6-9(3)7-14-8-10/h6-8H,4-5H2,1-3H3
InChIKeyWPGWDLOLDLHMAD-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.13
Rot. Bonds4

About 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one

1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one (PubChem CID 107586356) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one
PubChem CID107586356
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one
SMILESCCC(=O)c1nnn(-c2cncc(C)c2)c1CC
InChIInChI=1S/C13H16N4O/c1-4-11-13(12(18)5-2)15-16-17(11)10-6-9(3)7-14-8-10/h6-8H,4-5H2,1-3H3
InChIKeyWPGWDLOLDLHMAD-UHFFFAOYSA-N
XLogP2.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one?
The IUPAC name of 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one (CID 107586356) is 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one?
The canonical SMILES for 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one is CCC(=O)c1nnn(-c2cncc(C)c2)c1CC.
What is the InChIKey of 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one?
The InChIKey is WPGWDLOLDLHMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-4-11-13(12(18)5-2)15-16-17(11)10-6-9(3)7-14-8-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one?
1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one has a molecular weight of 244.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-1-(5-methyl-3-pyridinyl)triazol-4-yl]propan-1-one is sourced from PubChem (CID 107586356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).