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

C10H12N4O2S2 — CID 2815098

IUPACethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccs2)n1N
InChIInChI=1S/C10H12N4O2S2/c1-2-16-8(15)6-18-10-13-12-9(14(10)11)7-4-3-5-17-7/h3-5H,2,6,11H2,1H3
InChIKeyPPRJTBWWFCKFGG-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.38
Rot. Bonds5

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

ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 2815098) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID2815098
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC Nameethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccs2)n1N
InChIInChI=1S/C10H12N4O2S2/c1-2-16-8(15)6-18-10-13-12-9(14(10)11)7-4-3-5-17-7/h3-5H,2,6,11H2,1H3
InChIKeyPPRJTBWWFCKFGG-UHFFFAOYSA-N
XLogP1.38
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 2815098) is ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2cccs2)n1N.
What is the InChIKey of ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is PPRJTBWWFCKFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-2-16-8(15)6-18-10-13-12-9(14(10)11)7-4-3-5-17-7/h3-5H,2,6,11H2,1H3.
What are the key properties of ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 284.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2815098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).