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

C13H14N4O3S — CID 3778136

IUPACethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)c2ccccc2)n1
InChIInChI=1S/C13H14N4O3S/c1-2-20-10(18)8-21-13-15-12(16-17-13)14-11(19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17,19)
InChIKeyYFOBXIFGQIGNEC-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.71
Rot. Bonds6

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

ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 3778136) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID3778136
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)c2ccccc2)n1
InChIInChI=1S/C13H14N4O3S/c1-2-20-10(18)8-21-13-15-12(16-17-13)14-11(19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17,19)
InChIKeyYFOBXIFGQIGNEC-UHFFFAOYSA-N
XLogP1.71
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 3778136) is ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(NC(=O)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is YFOBXIFGQIGNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-20-10(18)8-21-13-15-12(16-17-13)14-11(19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17,19).
What are the key properties of ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 306.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-benzamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3778136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).