4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole

C12H13F3N4S — CID 155966223

IUPAC4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFC(F)(F)CCc1nc(-c2cscn2)nn1C1CCC1
InChIInChI=1S/C12H13F3N4S/c13-12(14,15)5-4-10-17-11(9-6-20-7-16-9)18-19(10)8-2-1-3-8/h6-8H,1-5H2
InChIKeyPZNLKXXHZDHXCD-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.62
Rot. Bonds4

About 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole

4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 155966223) has the molecular formula C12H13F3N4S and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID155966223
Molecular FormulaC12H13F3N4S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC Name4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFC(F)(F)CCc1nc(-c2cscn2)nn1C1CCC1
InChIInChI=1S/C12H13F3N4S/c13-12(14,15)5-4-10-17-11(9-6-20-7-16-9)18-19(10)8-2-1-3-8/h6-8H,1-5H2
InChIKeyPZNLKXXHZDHXCD-UHFFFAOYSA-N
XLogP3.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 155966223) is 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole is FC(F)(F)CCc1nc(-c2cscn2)nn1C1CCC1.
What is the InChIKey of 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is PZNLKXXHZDHXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c13-12(14,15)5-4-10-17-11(9-6-20-7-16-9)18-19(10)8-2-1-3-8/h6-8H,1-5H2.
What are the key properties of 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 302.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclobutyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 155966223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).