ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate

C10H12N4O2S — CID 167871828

IUPACethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2scnc2C)nn1
InChIInChI=1S/C10H12N4O2S/c1-3-16-9(15)5-14-4-8(12-13-14)10-7(2)11-6-17-10/h4,6H,3,5H2,1-2H3
InChIKeyBDBVRYHOJGZPSD-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.27
Rot. Bonds4

About ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate

ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate (PubChem CID 167871828) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate
PubChem CID167871828
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2scnc2C)nn1
InChIInChI=1S/C10H12N4O2S/c1-3-16-9(15)5-14-4-8(12-13-14)10-7(2)11-6-17-10/h4,6H,3,5H2,1-2H3
InChIKeyBDBVRYHOJGZPSD-UHFFFAOYSA-N
XLogP1.27
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate (CID 167871828) is ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2scnc2C)nn1.
What is the InChIKey of ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate?
The InChIKey is BDBVRYHOJGZPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-3-16-9(15)5-14-4-8(12-13-14)10-7(2)11-6-17-10/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate?
ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate has a molecular weight of 252.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methyl-1,3-thiazol-5-yl)triazol-1-yl]acetate is sourced from PubChem (CID 167871828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).