tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate

C15H19N3O4 — CID 121117093

IUPACtert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(-c2ccco2)n(C2CC2)c1=O
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-12(19)9-17-14(20)18(10-6-7-10)13(16-17)11-5-4-8-21-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyPBLACTXXWZEKOE-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate

tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 121117093) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID121117093
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(-c2ccco2)n(C2CC2)c1=O
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-12(19)9-17-14(20)18(10-6-7-10)13(16-17)11-5-4-8-21-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyPBLACTXXWZEKOE-UHFFFAOYSA-N
XLogP1.98
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate (CID 121117093) is tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1nc(-c2ccco2)n(C2CC2)c1=O.
What is the InChIKey of tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is PBLACTXXWZEKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2,3)22-12(19)9-17-14(20)18(10-6-7-10)13(16-17)11-5-4-8-21-11/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate?
tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 305.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 121117093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).