1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one

C12H20FN3O — CID 135210525

IUPAC1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
SMILESCCC(C)C(=O)CCCc1cn(CCF)nn1
InChIInChI=1S/C12H20FN3O/c1-3-10(2)12(17)6-4-5-11-9-16(8-7-13)15-14-11/h9-10H,3-8H2,1-2H3
InChIKeyQNMOTGNRWJLJFB-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.19
Rot. Bonds8

About 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one

1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one (PubChem CID 135210525) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
PubChem CID135210525
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC Name1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
SMILESCCC(C)C(=O)CCCc1cn(CCF)nn1
InChIInChI=1S/C12H20FN3O/c1-3-10(2)12(17)6-4-5-11-9-16(8-7-13)15-14-11/h9-10H,3-8H2,1-2H3
InChIKeyQNMOTGNRWJLJFB-UHFFFAOYSA-N
XLogP2.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one?
The IUPAC name of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one (CID 135210525) is 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one.
What is the SMILES notation for 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one?
The canonical SMILES for 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one is CCC(C)C(=O)CCCc1cn(CCF)nn1.
What is the InChIKey of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one?
The InChIKey is QNMOTGNRWJLJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-3-10(2)12(17)6-4-5-11-9-16(8-7-13)15-14-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one?
1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one has a molecular weight of 241.31 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one is sourced from PubChem (CID 135210525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).