ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate

C14H14N4O2S — CID 114352689

IUPACethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
SMILESCCOC(=O)C(C)c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C14H14N4O2S/c1-3-20-13(19)9(2)12-17-18-11(15-16-14(18)21-12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyBCYIOCQPSGZFRY-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.52
Rot. Bonds4

About ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate

ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate (PubChem CID 114352689) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
PubChem CID114352689
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Nameethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
SMILESCCOC(=O)C(C)c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C14H14N4O2S/c1-3-20-13(19)9(2)12-17-18-11(15-16-14(18)21-12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyBCYIOCQPSGZFRY-UHFFFAOYSA-N
XLogP2.52
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate?
The IUPAC name of ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate (CID 114352689) is ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate.
What is the SMILES notation for ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate?
The canonical SMILES for ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate is CCOC(=O)C(C)c1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate?
The InChIKey is BCYIOCQPSGZFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-20-13(19)9(2)12-17-18-11(15-16-14(18)21-12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate?
ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate has a molecular weight of 302.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate is sourced from PubChem (CID 114352689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).