4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one

C13H15N3O3S — CID 121117178

IUPAC4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESO=c1n(CC2OCCO2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C13H15N3O3S/c17-13-15(8-11-18-5-6-19-11)14-12(10-2-1-7-20-10)16(13)9-3-4-9/h1-2,7,9,11H,3-6,8H2
InChIKeyGUFIZTBYWXMPNI-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.48
Rot. Bonds4

About 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one

4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one (PubChem CID 121117178) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
PubChem CID121117178
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESO=c1n(CC2OCCO2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C13H15N3O3S/c17-13-15(8-11-18-5-6-19-11)14-12(10-2-1-7-20-10)16(13)9-3-4-9/h1-2,7,9,11H,3-6,8H2
InChIKeyGUFIZTBYWXMPNI-UHFFFAOYSA-N
XLogP1.48
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one (CID 121117178) is 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one is O=c1n(CC2OCCO2)nc(-c2cccs2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one?
The InChIKey is GUFIZTBYWXMPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-13-15(8-11-18-5-6-19-11)14-12(10-2-1-7-20-10)16(13)9-3-4-9/h1-2,7,9,11H,3-6,8H2.
What are the key properties of 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one?
4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one has a molecular weight of 293.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).