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

C8H11N5O2S — CID 9145986

IUPACethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1CC#N
InChIInChI=1S/C8H11N5O2S/c1-2-15-6(14)5-16-8-12-11-7(10)13(8)4-3-9/h2,4-5H2,1H3,(H2,10,11)
InChIKeyZMQWLXFZDUXTCY-UHFFFAOYSA-N
MW241.28 g/mol
LogP0.04
Rot. Bonds5

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

ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 9145986) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID9145986
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Nameethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1CC#N
InChIInChI=1S/C8H11N5O2S/c1-2-15-6(14)5-16-8-12-11-7(10)13(8)4-3-9/h2,4-5H2,1H3,(H2,10,11)
InChIKeyZMQWLXFZDUXTCY-UHFFFAOYSA-N
XLogP0.04
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 9145986) is ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1CC#N.
What is the InChIKey of ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZMQWLXFZDUXTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c1-2-15-6(14)5-16-8-12-11-7(10)13(8)4-3-9/h2,4-5H2,1H3,(H2,10,11).
What are the key properties of ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 241.28 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-4-(cyanomethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 9145986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).