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

C8H6N3O2S2- — CID 6927999

IUPAC2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESO=C([O-])CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C8H7N3O2S2/c12-6(13)4-15-8-9-7(10-11-8)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11)/p-1
InChIKeyMAZQOFWUNXOPKQ-UHFFFAOYSA-M
MW240.29 g/mol
LogP0.38
Rot. Bonds4

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

2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 6927999) has the molecular formula C8H6N3O2S2- and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID6927999
Molecular FormulaC8H6N3O2S2-
Molecular Weight240.29 g/mol
Exact Mass239.99
IUPAC Name2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESO=C([O-])CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C8H7N3O2S2/c12-6(13)4-15-8-9-7(10-11-8)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11)/p-1
InChIKeyMAZQOFWUNXOPKQ-UHFFFAOYSA-M
XLogP0.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
1-(azetidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38910140
1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361289
N-benzyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3901344
N-(cyclopropylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 47144784
1-(3-bromophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361663
N-(dicyclopropylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31018042
N-naphthalen-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3998683
N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 2464859
1-(2,6-dimethylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5221955
N-[(1S)-1-phenylethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457349
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7857257

Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 6927999) is 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is O=C([O-])CSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is MAZQOFWUNXOPKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N3O2S2/c12-6(13)4-15-8-9-7(10-11-8)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11)/p-1.
What are the key properties of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 240.29 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6927999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).