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

C8H12N4O3S — CID 3762357

IUPACethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(C)=O)n1
InChIInChI=1S/C8H12N4O3S/c1-3-15-6(14)4-16-8-10-7(11-12-8)9-5(2)13/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyBOKWNFQWXPNMPK-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.42
Rot. Bonds5

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

ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 3762357) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID3762357
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Nameethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(C)=O)n1
InChIInChI=1S/C8H12N4O3S/c1-3-15-6(14)4-16-8-10-7(11-12-8)9-5(2)13/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyBOKWNFQWXPNMPK-UHFFFAOYSA-N
XLogP0.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 3762357) is ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(NC(C)=O)n1.
What is the InChIKey of ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BOKWNFQWXPNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-3-15-6(14)4-16-8-10-7(11-12-8)9-5(2)13/h3-4H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 244.28 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3762357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).