1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one

C13H14F3N3OS — CID 58458851

IUPAC1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one
SMILESCc1cc(C)c(-c2cn(CC(=O)CCC(F)(F)F)nn2)s1
InChIInChI=1S/C13H14F3N3OS/c1-8-5-9(2)21-12(8)11-7-19(18-17-11)6-10(20)3-4-13(14,15)16/h5,7H,3-4,6H2,1-2H3
InChIKeyOIPQUCIJOJGVHZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.54
Rot. Bonds5

About 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one

1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one (PubChem CID 58458851) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one
PubChem CID58458851
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one
SMILESCc1cc(C)c(-c2cn(CC(=O)CCC(F)(F)F)nn2)s1
InChIInChI=1S/C13H14F3N3OS/c1-8-5-9(2)21-12(8)11-7-19(18-17-11)6-10(20)3-4-13(14,15)16/h5,7H,3-4,6H2,1-2H3
InChIKeyOIPQUCIJOJGVHZ-UHFFFAOYSA-N
XLogP3.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one (CID 58458851) is 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one is Cc1cc(C)c(-c2cn(CC(=O)CCC(F)(F)F)nn2)s1.
What is the InChIKey of 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one?
The InChIKey is OIPQUCIJOJGVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-8-5-9(2)21-12(8)11-7-19(18-17-11)6-10(20)3-4-13(14,15)16/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one?
1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one has a molecular weight of 317.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 58458851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).