ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate

C14H19N3O3S — CID 58012057

IUPACethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cccs2)n(CC(C)C)c1=O
InChIInChI=1S/C14H19N3O3S/c1-4-20-12(18)9-17-14(19)16(8-10(2)3)13(15-17)11-6-5-7-21-11/h5-7,10H,4,8-9H2,1-3H3
InChIKeyMMRFXCHWXHNXOU-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.99
Rot. Bonds6

About ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate

ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate (PubChem CID 58012057) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate
PubChem CID58012057
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cccs2)n(CC(C)C)c1=O
InChIInChI=1S/C14H19N3O3S/c1-4-20-12(18)9-17-14(19)16(8-10(2)3)13(15-17)11-6-5-7-21-11/h5-7,10H,4,8-9H2,1-3H3
InChIKeyMMRFXCHWXHNXOU-UHFFFAOYSA-N
XLogP1.99
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate (CID 58012057) is ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2cccs2)n(CC(C)C)c1=O.
What is the InChIKey of ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate?
The InChIKey is MMRFXCHWXHNXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-4-20-12(18)9-17-14(19)16(8-10(2)3)13(15-17)11-6-5-7-21-11/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate?
ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate has a molecular weight of 309.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 58012057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).